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-6b92af7e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-6b92af7e/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-6b92af7e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-6b92af7e/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-6b92af7e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-6b92af7e/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-6b92af7e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-6b92af7e/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-6b92af7e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-6b92af7e/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-6b92af7e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-6b92af7e/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-6b92af7e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-6b92af7e/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-6b92af7e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-6b92af7e/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: 7 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -133.741823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.741823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.090891 (E_RNA) where: Base-Base interactions energy: -79.550 where: short stacking energy: -27.144 Base-Backbone interact. energy: -1.324 local terms energy: -65.216158 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 12.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -84.329329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.329329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.444703 (E_RNA) where: Base-Base interactions energy: -51.559 where: short stacking energy: -37.156 Base-Backbone interact. energy: -0.239 local terms energy: -59.646251 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 27.115 (S_DIST_RNA) chem. 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: 7 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -163.345416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.345416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.627195 (E_RNA) where: Base-Base interactions energy: -96.804 where: short stacking energy: -43.901 Base-Backbone interact. energy: -0.273 local terms energy: -71.550314 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -12.272 Dist. restrs. and SS energy: 5.282 (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: 4 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -165.587249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.587249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.974441 (E_RNA) where: Base-Base interactions energy: -120.337 where: short stacking energy: -41.349 Base-Backbone interact. energy: -1.524 local terms energy: -58.112838 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 14.387 (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: 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: 6 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -93.107134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.107134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.626881 (E_RNA) where: Base-Base interactions energy: -65.655 where: short stacking energy: -29.969 Base-Backbone interact. energy: 0.053 local terms energy: -52.024671 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: 1.792 Dist. restrs. and SS energy: 24.520 (S_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: 7 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -172.016177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.016177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.072983 (E_RNA) where: Base-Base interactions energy: -108.565 where: short stacking energy: -38.494 Base-Backbone interact. energy: -0.607 local terms energy: -71.901328 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 9.057 (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: 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: 4 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -184.222295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.222295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.994048 (E_RNA) where: Base-Base interactions energy: -123.795 where: short stacking energy: -41.071 Base-Backbone interact. energy: 0.030 local terms energy: -69.228789 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. 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: 6 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -86.251370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.251370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.606507 (E_RNA) where: Base-Base interactions energy: -59.028 where: short stacking energy: -40.183 Base-Backbone interact. energy: -0.295 local terms energy: -54.283157 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 27.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 7 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -199.358018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.358018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.856436 (E_RNA) where: Base-Base interactions energy: -143.413 where: short stacking energy: -49.043 Base-Backbone interact. energy: -1.231 local terms energy: -61.212602 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 6.498 (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: 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: 4 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -187.005861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.005861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.219100 (E_RNA) where: Base-Base interactions energy: -131.742 where: short stacking energy: -54.354 Base-Backbone interact. energy: -0.166 local terms energy: -64.310792 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 9.213 (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: 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: 6 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -115.299954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.299954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.603225 (E_RNA) where: Base-Base interactions energy: -69.187 where: short stacking energy: -25.043 Base-Backbone interact. energy: -0.464 local terms energy: -55.951769 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -2.351 tors. eta vs tors. theta energy: -0.360 Dist. restrs. and SS energy: 10.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 2 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -242.846227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.846227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.297151 (E_RNA) where: Base-Base interactions energy: -162.902 where: short stacking energy: -71.969 Base-Backbone interact. energy: -0.978 local terms energy: -84.417780 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 5.451 (S_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: 7 Temperature: 1.028571 Total energy: -204.424781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.424781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.327791 (E_RNA) where: Base-Base interactions energy: -132.213 where: short stacking energy: -39.952 Base-Backbone interact. energy: 0.903 local terms energy: -78.017979 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -5.867 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -181.347972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.347972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.397478 (E_RNA) where: Base-Base interactions energy: -121.229 where: short stacking energy: -44.169 Base-Backbone interact. energy: 0.796 local terms energy: -68.964686 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 8.050 (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: 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: 6 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -128.639652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.639652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.753345 (E_RNA) where: Base-Base interactions energy: -77.032 where: short stacking energy: -30.373 Base-Backbone interact. energy: -0.092 local terms energy: -60.629323 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -8.257 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 9.114 (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: 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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -256.891702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.891702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.338838 (E_RNA) where: Base-Base interactions energy: -184.681 where: short stacking energy: -76.925 Base-Backbone interact. energy: 0.509 local terms energy: -76.167336 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: 0.564 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -242.881855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.881855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.704411 (E_RNA) where: Base-Base interactions energy: -167.359 where: short stacking energy: -58.169 Base-Backbone interact. energy: -0.902 local terms energy: -75.444014 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.823 (S_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: 8 Temperature: 1.028571 Total energy: -221.135052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.135052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.983001 (E_RNA) where: Base-Base interactions energy: -145.905 where: short stacking energy: -53.748 Base-Backbone interact. energy: -1.163 local terms energy: -79.914188 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -10.487 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -207.146108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.146108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.725984 (E_RNA) where: Base-Base interactions energy: -135.726 where: short stacking energy: -50.267 Base-Backbone interact. energy: -0.771 local terms energy: -76.228574 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 5.580 (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: 1 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -165.640753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.640753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.224940 (E_RNA) where: Base-Base interactions energy: -119.817 where: short stacking energy: -51.413 Base-Backbone interact. energy: 0.474 local terms energy: -54.882231 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 8.584 (S_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: 8 Temperature: 1.221429 Total energy: -135.903853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.903853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.845174 (E_RNA) where: Base-Base interactions energy: -87.215 where: short stacking energy: -37.306 Base-Backbone interact. energy: -0.742 local terms energy: -51.888459 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -0.186 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -142.557188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.557188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.665365 (E_RNA) where: Base-Base interactions energy: -83.066 where: short stacking energy: -32.293 Base-Backbone interact. energy: -0.271 local terms energy: -66.328071 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -108.582833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.582833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.826012 (E_RNA) where: Base-Base interactions energy: -58.790 where: short stacking energy: -27.930 Base-Backbone interact. energy: -0.974 local terms energy: -57.062439 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -265.505950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.505950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.692735 (E_RNA) where: Base-Base interactions energy: -186.738 where: short stacking energy: -72.521 Base-Backbone interact. energy: 0.406 local terms energy: -83.360819 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 4.187 (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: 3 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -230.167692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.167692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.334548 (E_RNA) where: Base-Base interactions energy: -160.709 where: short stacking energy: -62.474 Base-Backbone interact. energy: -1.237 local terms energy: -70.388636 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -213.546097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.546097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.451931 (E_RNA) where: Base-Base interactions energy: -154.126 where: short stacking energy: -45.407 Base-Backbone interact. energy: -0.943 local terms energy: -64.383349 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -190.281238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.281238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.400928 (E_RNA) where: Base-Base interactions energy: -121.988 where: short stacking energy: -46.018 Base-Backbone interact. energy: -2.279 local terms energy: -74.133618 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 8.120 (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: 4 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -207.786465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.786465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.560742 (E_RNA) where: Base-Base interactions energy: -139.845 where: short stacking energy: -54.463 Base-Backbone interact. energy: -1.299 local terms energy: -72.417417 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -148.032162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.032162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.971446 (E_RNA) where: Base-Base interactions energy: -90.919 where: short stacking energy: -39.556 Base-Backbone interact. energy: 2.048 local terms energy: -68.101057 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 8.939 (S_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: 9 Temperature: 1.285714 Total energy: -158.123124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.123124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.103037 (E_RNA) where: Base-Base interactions energy: -100.664 where: short stacking energy: -42.717 Base-Backbone interact. energy: -0.461 local terms energy: -62.977387 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -8.497 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -119.813754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.813754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.979629 (E_RNA) where: Base-Base interactions energy: -77.917 where: short stacking energy: -39.491 Base-Backbone interact. energy: -0.668 local terms energy: -54.394968 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 13.166 (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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -268.824491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.824491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.861507 (E_RNA) where: Base-Base interactions energy: -185.031 where: short stacking energy: -77.164 Base-Backbone interact. energy: -2.561 local terms energy: -85.269796 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -16.306 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -225.112240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.112240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.757544 (E_RNA) where: Base-Base interactions energy: -159.109 where: short stacking energy: -55.605 Base-Backbone interact. energy: 1.186 local terms energy: -68.834524 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 1.645 (S_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: 10 Temperature: 1.028571 Total energy: -224.823227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.823227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.852245 (E_RNA) where: Base-Base interactions energy: -156.428 where: short stacking energy: -64.393 Base-Backbone interact. energy: -0.741 local terms energy: -71.683268 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 4.029 (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: 10 Temperature: 1.092857 Total energy: -194.444751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.444751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.483117 (E_RNA) where: Base-Base interactions energy: -138.202 where: short stacking energy: -39.933 Base-Backbone interact. energy: -1.408 local terms energy: -59.872923 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -194.396303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.396303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.852697 (E_RNA) where: Base-Base interactions energy: -123.293 where: short stacking energy: -52.247 Base-Backbone interact. energy: -0.830 local terms energy: -79.729911 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 9.456 (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: 5 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -149.535337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.535337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.181594 (E_RNA) where: Base-Base interactions energy: -107.572 where: short stacking energy: -41.744 Base-Backbone interact. energy: -0.461 local terms energy: -52.148269 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 10.646 (S_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: 10 Temperature: 1.285714 Total energy: -117.774239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.774239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.189215 (E_RNA) where: Base-Base interactions energy: -64.931 where: short stacking energy: -28.880 Base-Backbone interact. energy: -0.051 local terms energy: -67.207488 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 14.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -110.320604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.320604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.675238 (E_RNA) where: Base-Base interactions energy: -66.508 where: short stacking energy: -24.052 Base-Backbone interact. energy: 0.321 local terms energy: -50.488213 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: 4.330 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -264.990367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.990367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.307649 (E_RNA) where: Base-Base interactions energy: -185.979 where: short stacking energy: -61.146 Base-Backbone interact. energy: -1.070 local terms energy: -81.258946 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -232.598725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.598725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.873719 (E_RNA) where: Base-Base interactions energy: -154.825 where: short stacking energy: -61.625 Base-Backbone interact. energy: -0.083 local terms energy: -80.965820 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -232.916796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.916796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.981409 (E_RNA) where: Base-Base interactions energy: -158.902 where: short stacking energy: -59.843 Base-Backbone interact. energy: -1.348 local terms energy: -74.731251 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 2.065 (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: 1 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -197.887901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.887901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.422511 (E_RNA) where: Base-Base interactions energy: -128.574 where: short stacking energy: -49.542 Base-Backbone interact. energy: -0.780 local terms energy: -73.068225 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -208.714063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.714063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.611880 (E_RNA) where: Base-Base interactions energy: -145.814 where: short stacking energy: -52.711 Base-Backbone interact. energy: -0.226 local terms energy: -65.571084 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. 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: -169.227125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.227125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.935256 (E_RNA) where: Base-Base interactions energy: -107.264 where: short stacking energy: -33.702 Base-Backbone interact. energy: -1.287 local terms energy: -62.384225 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -123.897084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.897084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.093502 (E_RNA) where: Base-Base interactions energy: -66.601 where: short stacking energy: -25.569 Base-Backbone interact. energy: 0.274 local terms energy: -68.766773 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -1.326 Dist. restrs. and SS energy: 11.196 (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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -131.363371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.363371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.010296 (E_RNA) where: Base-Base interactions energy: -96.682 where: short stacking energy: -21.885 Base-Backbone interact. energy: 0.449 local terms energy: -38.777716 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -9.359 flat angles P-C4'-P energy: -0.315 tors. eta vs tors. theta energy: 1.155 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. 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: -276.329961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.329961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.016224 (E_RNA) where: Base-Base interactions energy: -186.836 where: short stacking energy: -62.514 Base-Backbone interact. energy: -0.780 local terms energy: -92.399989 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -228.690021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.690021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.432481 (E_RNA) where: Base-Base interactions energy: -163.586 where: short stacking energy: -61.346 Base-Backbone interact. energy: -1.052 local terms energy: -68.794404 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -234.580624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.580624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.080449 (E_RNA) where: Base-Base interactions energy: -167.702 where: short stacking energy: -62.164 Base-Backbone interact. energy: -1.148 local terms energy: -67.229876 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -216.568471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.568471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.167577 (E_RNA) where: Base-Base interactions energy: -142.093 where: short stacking energy: -63.683 Base-Backbone interact. energy: -1.699 local terms energy: -76.374928 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -10.983 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: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -209.036499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.036499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.727327 (E_RNA) where: Base-Base interactions energy: -146.380 where: short stacking energy: -48.405 Base-Backbone interact. energy: -0.102 local terms energy: -67.245030 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. 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: -190.816171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.816171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.162462 (E_RNA) where: Base-Base interactions energy: -119.064 where: short stacking energy: -47.424 Base-Backbone interact. energy: 0.907 local terms energy: -74.005577 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -8.512 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: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -122.649075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.649075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.615207 (E_RNA) where: Base-Base interactions energy: -75.894 where: short stacking energy: -23.427 Base-Backbone interact. energy: 2.781 local terms energy: -56.502226 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: 3.517 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -102.720594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.720594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.299950 (E_RNA) where: Base-Base interactions energy: -62.106 where: short stacking energy: -33.277 Base-Backbone interact. energy: -0.795 local terms energy: -49.399108 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -0.960 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. 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: -277.088181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.088181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.828446 (E_RNA) where: Base-Base interactions energy: -192.112 where: short stacking energy: -72.122 Base-Backbone interact. energy: -0.354 local terms energy: -88.361656 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -15.968 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: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -243.994306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.994306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.267964 (E_RNA) where: Base-Base interactions energy: -164.393 where: short stacking energy: -55.489 Base-Backbone interact. energy: -0.631 local terms energy: -83.243153 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -13.236 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -227.611454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.611454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.561042 (E_RNA) where: Base-Base interactions energy: -154.621 where: short stacking energy: -59.156 Base-Backbone interact. energy: -3.680 local terms energy: -73.260300 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -234.826895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.826895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.859822 (E_RNA) where: Base-Base interactions energy: -163.201 where: short stacking energy: -58.009 Base-Backbone interact. energy: -1.083 local terms energy: -71.575528 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -7.661 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -196.036841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.036841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.173362 (E_RNA) where: Base-Base interactions energy: -135.411 where: short stacking energy: -56.016 Base-Backbone interact. energy: -0.936 local terms energy: -64.826387 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -8.113 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -189.410918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.410918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.547432 (E_RNA) where: Base-Base interactions energy: -134.526 where: short stacking energy: -59.428 Base-Backbone interact. energy: -0.514 local terms energy: -55.507648 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: 1.137 (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: 8 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -117.544599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.544599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.784556 (E_RNA) where: Base-Base interactions energy: -67.084 where: short stacking energy: -20.518 Base-Backbone interact. energy: -0.888 local terms energy: -57.812875 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: 3.808 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -127.555987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.555987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.848677 (E_RNA) where: Base-Base interactions energy: -82.156 where: short stacking energy: -40.070 Base-Backbone interact. energy: -0.705 local terms energy: -52.987413 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -8.437 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 8.293 (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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -274.922117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.922117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.254780 (E_RNA) where: Base-Base interactions energy: -187.959 where: short stacking energy: -66.608 Base-Backbone interact. energy: -0.482 local terms energy: -89.813809 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -246.505785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.505785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.752804 (E_RNA) where: Base-Base interactions energy: -174.242 where: short stacking energy: -61.376 Base-Backbone interact. energy: -0.696 local terms energy: -75.814678 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -231.566999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.566999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.457543 (E_RNA) where: Base-Base interactions energy: -162.912 where: short stacking energy: -59.342 Base-Backbone interact. energy: -1.019 local terms energy: -68.526554 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -215.217614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.217614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.645964 (E_RNA) where: Base-Base interactions energy: -160.130 where: short stacking energy: -48.467 Base-Backbone interact. energy: -0.575 local terms energy: -58.940582 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -3.293 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -200.081727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.081727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.361526 (E_RNA) where: Base-Base interactions energy: -142.131 where: short stacking energy: -58.902 Base-Backbone interact. energy: -0.701 local terms energy: -66.529435 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -6.100 Dist. restrs. and SS energy: 9.280 (S_DIST_RNA) chem. 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: -203.065063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.065063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.385216 (E_RNA) where: Base-Base interactions energy: -131.021 where: short stacking energy: -53.647 Base-Backbone interact. energy: -1.339 local terms energy: -72.025306 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 1.320 (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: 6 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -142.385320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.385320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.106270 (E_RNA) where: Base-Base interactions energy: -88.978 where: short stacking energy: -22.487 Base-Backbone interact. energy: 0.577 local terms energy: -58.705034 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -0.840 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. 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: -103.471443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.471443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.358923 (E_RNA) where: Base-Base interactions energy: -64.971 where: short stacking energy: -23.955 Base-Backbone interact. energy: -0.821 local terms energy: -49.567066 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -4.149 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: 2.001 Dist. restrs. and SS energy: 11.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -256.153336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.153336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.746526 (E_RNA) where: Base-Base interactions energy: -178.562 where: short stacking energy: -59.484 Base-Backbone interact. energy: -0.593 local terms energy: -80.592266 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -242.097437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.097437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.497340 (E_RNA) where: Base-Base interactions energy: -168.121 where: short stacking energy: -64.218 Base-Backbone interact. energy: 0.319 local terms energy: -74.695135 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -10.988 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: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -227.295122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.295122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.746135 (E_RNA) where: Base-Base interactions energy: -157.862 where: short stacking energy: -55.735 Base-Backbone interact. energy: 0.243 local terms energy: -74.127718 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 4.451 (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: 1 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -208.982612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.982612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.790322 (E_RNA) where: Base-Base interactions energy: -132.278 where: short stacking energy: -56.961 Base-Backbone interact. energy: -0.767 local terms energy: -78.745649 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 2.808 (S_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: -207.766602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.766602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.292203 (E_RNA) where: Base-Base interactions energy: -146.704 where: short stacking energy: -53.092 Base-Backbone interact. energy: -0.272 local terms energy: -66.316499 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -193.095760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.095760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.583238 (E_RNA) where: Base-Base interactions energy: -127.425 where: short stacking energy: -46.676 Base-Backbone interact. energy: 0.041 local terms energy: -67.198933 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -9.843 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -143.120985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.120985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.194137 (E_RNA) where: Base-Base interactions energy: -76.340 where: short stacking energy: -45.787 Base-Backbone interact. energy: 0.995 local terms energy: -72.849330 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 5.073 (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: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -100.210815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.210815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.370517 (E_RNA) where: Base-Base interactions energy: -64.375 where: short stacking energy: -37.674 Base-Backbone interact. energy: 0.556 local terms energy: -52.551609 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 16.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -265.800984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.800984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.253868 (E_RNA) where: Base-Base interactions energy: -186.940 where: short stacking energy: -73.177 Base-Backbone interact. energy: -0.267 local terms energy: -81.046860 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -249.462560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.462560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.071046 (E_RNA) where: Base-Base interactions energy: -179.621 where: short stacking energy: -68.380 Base-Backbone interact. energy: -0.601 local terms energy: -69.849189 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -244.384712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.384712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.989435 (E_RNA) where: Base-Base interactions energy: -171.511 where: short stacking energy: -61.346 Base-Backbone interact. energy: -0.702 local terms energy: -73.777177 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -5.323 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: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -202.864504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.864504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.208817 (E_RNA) where: Base-Base interactions energy: -134.750 where: short stacking energy: -64.762 Base-Backbone interact. energy: -1.268 local terms energy: -72.190450 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -2.548 tors. eta vs tors. theta energy: -13.493 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -188.290264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.290264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.722689 (E_RNA) where: Base-Base interactions energy: -129.333 where: short stacking energy: -50.056 Base-Backbone interact. energy: 0.571 local terms energy: -61.960935 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 2.432 (S_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: 16 Temperature: 1.221429 Total energy: -182.407854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.407854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.780012 (E_RNA) where: Base-Base interactions energy: -128.247 where: short stacking energy: -44.628 Base-Backbone interact. energy: 1.362 local terms energy: -60.895045 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 5.372 (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: 16 Temperature: 1.285714 Total energy: -134.635062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.635062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.287743 (E_RNA) where: Base-Base interactions energy: -83.136 where: short stacking energy: -35.033 Base-Backbone interact. energy: -1.161 local terms energy: -57.990164 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -89.975490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.975490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.591702 (E_RNA) where: Base-Base interactions energy: -50.137 where: short stacking energy: -10.201 Base-Backbone interact. energy: -0.038 local terms energy: -51.416140 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: 4.791 Dist. restrs. and SS energy: 11.616 (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: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -281.315713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.315713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.826033 (E_RNA) where: Base-Base interactions energy: -189.083 where: short stacking energy: -78.778 Base-Backbone interact. energy: -0.659 local terms energy: -95.083962 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. 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: -264.225372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.225372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.193893 (E_RNA) where: Base-Base interactions energy: -183.753 where: short stacking energy: -70.373 Base-Backbone interact. energy: 0.602 local terms energy: -82.043556 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -227.403982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.403982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.047150 (E_RNA) where: Base-Base interactions energy: -157.916 where: short stacking energy: -57.247 Base-Backbone interact. energy: -0.674 local terms energy: -74.456987 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -196.688463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.688463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.795795 (E_RNA) where: Base-Base interactions energy: -134.071 where: short stacking energy: -46.881 Base-Backbone interact. energy: -1.260 local terms energy: -67.464659 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -204.985825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.985825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.332237 (E_RNA) where: Base-Base interactions energy: -150.915 where: short stacking energy: -58.790 Base-Backbone interact. energy: -0.439 local terms energy: -55.977725 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -210.042687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.042687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.822668 (E_RNA) where: Base-Base interactions energy: -133.910 where: short stacking energy: -48.471 Base-Backbone interact. energy: -0.766 local terms energy: -76.146384 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.780 (S_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: 17 Temperature: 1.285714 Total energy: -120.827568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.827568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.275666 (E_RNA) where: Base-Base interactions energy: -61.979 where: short stacking energy: -25.572 Base-Backbone interact. energy: 0.101 local terms energy: -65.397812 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -80.228275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.228275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.215101 (E_RNA) where: Base-Base interactions energy: -49.859 where: short stacking energy: -11.318 Base-Backbone interact. energy: -0.620 local terms energy: -47.735695 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: 9.812 Dist. restrs. and SS energy: 17.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -269.217444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.217444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.421212 (E_RNA) where: Base-Base interactions energy: -192.370 where: short stacking energy: -64.730 Base-Backbone interact. energy: -0.418 local terms energy: -76.632750 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -253.610808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.610808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.655220 (E_RNA) where: Base-Base interactions energy: -183.882 where: short stacking energy: -74.688 Base-Backbone interact. energy: -1.543 local terms energy: -70.230188 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -223.878763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.878763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.943986 (E_RNA) where: Base-Base interactions energy: -146.936 where: short stacking energy: -44.102 Base-Backbone interact. energy: -0.202 local terms energy: -78.805943 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 2.065 (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: 1 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -204.420100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.420100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.427147 (E_RNA) where: Base-Base interactions energy: -142.050 where: short stacking energy: -58.529 Base-Backbone interact. energy: -0.889 local terms energy: -69.488192 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 8.007 (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: 18 Temperature: 1.157143 Total energy: -232.441855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.441855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.989736 (E_RNA) where: Base-Base interactions energy: -152.917 where: short stacking energy: -62.624 Base-Backbone interact. energy: -0.103 local terms energy: -80.969527 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 1.548 (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: 7 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -191.297453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.297453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.653795 (E_RNA) where: Base-Base interactions energy: -137.503 where: short stacking energy: -50.094 Base-Backbone interact. energy: 3.749 local terms energy: -62.900001 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -10.710 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. 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: -144.971970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.971970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.992118 (E_RNA) where: Base-Base interactions energy: -104.878 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.691 local terms energy: -43.422905 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: 0.047 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -118.809740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.809740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.834748 (E_RNA) where: Base-Base interactions energy: -68.572 where: short stacking energy: -29.345 Base-Backbone interact. energy: -1.427 local terms energy: -53.835730 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: 0.861 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -263.041184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.041184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.252086 (E_RNA) where: Base-Base interactions energy: -188.609 where: short stacking energy: -67.562 Base-Backbone interact. energy: -0.774 local terms energy: -73.868419 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -8.938 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: 2 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -272.179586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.179586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.989893 (E_RNA) where: Base-Base interactions energy: -190.737 where: short stacking energy: -73.915 Base-Backbone interact. energy: -0.294 local terms energy: -82.958963 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -246.436616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.436616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.650000 (E_RNA) where: Base-Base interactions energy: -170.571 where: short stacking energy: -58.565 Base-Backbone interact. energy: -0.551 local terms energy: -78.527691 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -8.482 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -246.308532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.308532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.816817 (E_RNA) where: Base-Base interactions energy: -174.765 where: short stacking energy: -68.165 Base-Backbone interact. energy: -0.058 local terms energy: -74.993580 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -10.615 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -187.787842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.787842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.457890 (E_RNA) where: Base-Base interactions energy: -123.747 where: short stacking energy: -43.397 Base-Backbone interact. energy: 0.152 local terms energy: -68.862287 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 4.670 (S_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: 19 Temperature: 1.221429 Total energy: -223.994784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.994784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.260699 (E_RNA) where: Base-Base interactions energy: -159.188 where: short stacking energy: -60.687 Base-Backbone interact. energy: 0.136 local terms energy: -65.209333 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -7.593 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: 8 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -194.610569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.610569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.731251 (E_RNA) where: Base-Base interactions energy: -129.642 where: short stacking energy: -46.217 Base-Backbone interact. energy: -1.799 local terms energy: -65.290721 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -11.222 Dist. restrs. and SS energy: 2.121 (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: 19 Temperature: 1.350000 Total energy: -93.141710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.141710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.389974 (E_RNA) where: Base-Base interactions energy: -57.799 where: short stacking energy: -24.171 Base-Backbone interact. energy: -0.305 local terms energy: -41.286059 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -6.921 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: 1.561 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. 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: -279.872489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.872489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.857645 (E_RNA) where: Base-Base interactions energy: -206.771 where: short stacking energy: -85.797 Base-Backbone interact. energy: -0.972 local terms energy: -76.113928 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -13.126 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: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -269.420513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.420513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.587103 (E_RNA) where: Base-Base interactions energy: -189.226 where: short stacking energy: -75.467 Base-Backbone interact. energy: -0.113 local terms energy: -80.248384 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -237.260761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.260761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.664942 (E_RNA) where: Base-Base interactions energy: -165.551 where: short stacking energy: -60.238 Base-Backbone interact. energy: -0.412 local terms energy: -72.702077 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -246.479898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.479898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.633952 (E_RNA) where: Base-Base interactions energy: -173.722 where: short stacking energy: -58.398 Base-Backbone interact. energy: -0.495 local terms energy: -72.416388 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -9.801 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: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -236.930026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.930026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.359581 (E_RNA) where: Base-Base interactions energy: -166.977 where: short stacking energy: -58.384 Base-Backbone interact. energy: -1.347 local terms energy: -69.035887 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -10.054 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: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -192.697603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.697603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.065790 (E_RNA) where: Base-Base interactions energy: -127.854 where: short stacking energy: -47.642 Base-Backbone interact. energy: 0.705 local terms energy: -70.916285 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 5.368 (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: 8 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -189.410861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.410861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.803014 (E_RNA) where: Base-Base interactions energy: -122.630 where: short stacking energy: -45.711 Base-Backbone interact. energy: -0.207 local terms energy: -67.966073 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -6.589 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: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -87.248528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.248528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.089457 (E_RNA) where: Base-Base interactions energy: -61.061 where: short stacking energy: -30.539 Base-Backbone interact. energy: -0.208 local terms energy: -39.820183 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -0.509 tors. eta vs tors. theta energy: 2.341 Dist. restrs. and SS energy: 13.841 (S_DIST_RNA) chem. 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: -291.044771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.044771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.183781 (E_RNA) where: Base-Base interactions energy: -204.766 where: short stacking energy: -77.990 Base-Backbone interact. energy: -0.434 local terms energy: -85.983882 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -15.590 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -277.164216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.164216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.268562 (E_RNA) where: Base-Base interactions energy: -193.258 where: short stacking energy: -70.558 Base-Backbone interact. energy: 0.741 local terms energy: -84.751570 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -14.963 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: 21 Temperature: 1.028571 Total energy: -241.904005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.904005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.375784 (E_RNA) where: Base-Base interactions energy: -169.770 where: short stacking energy: -55.612 Base-Backbone interact. energy: -1.164 local terms energy: -71.441974 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -236.839974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.839974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.302926 (E_RNA) where: Base-Base interactions energy: -155.784 where: short stacking energy: -54.439 Base-Backbone interact. energy: -0.551 local terms energy: -80.967607 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -11.824 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: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -247.181041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.181041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.941607 (E_RNA) where: Base-Base interactions energy: -184.652 where: short stacking energy: -67.773 Base-Backbone interact. energy: -0.776 local terms energy: -62.514208 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -6.551 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -207.596488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.596488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.250427 (E_RNA) where: Base-Base interactions energy: -141.685 where: short stacking energy: -54.294 Base-Backbone interact. energy: -0.907 local terms energy: -65.659100 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -190.877495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.877495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.867314 (E_RNA) where: Base-Base interactions energy: -136.446 where: short stacking energy: -47.301 Base-Backbone interact. energy: 0.370 local terms energy: -57.791334 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -10.422 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -11.031 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -81.206821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.206821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.003942 (E_RNA) where: Base-Base interactions energy: -50.589 where: short stacking energy: -28.477 Base-Backbone interact. energy: 1.237 local terms energy: -46.652519 where: bonds (distance) C4'-P energy: -9.711 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: 1.454 Dist. restrs. and SS energy: 14.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -290.674739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.674739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.279837 (E_RNA) where: Base-Base interactions energy: -202.360 where: short stacking energy: -78.248 Base-Backbone interact. energy: -0.432 local terms energy: -88.487486 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -16.759 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: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -265.467347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.467347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.696221 (E_RNA) where: Base-Base interactions energy: -190.711 where: short stacking energy: -58.767 Base-Backbone interact. energy: -0.369 local terms energy: -75.615758 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -243.551416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.551416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.974754 (E_RNA) where: Base-Base interactions energy: -172.654 where: short stacking energy: -58.527 Base-Backbone interact. energy: 2.061 local terms energy: -74.381639 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -10.017 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -223.893655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.893655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.278136 (E_RNA) where: Base-Base interactions energy: -157.085 where: short stacking energy: -48.415 Base-Backbone interact. energy: 0.209 local terms energy: -67.401884 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -8.332 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: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -251.396828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.396828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.572321 (E_RNA) where: Base-Base interactions energy: -180.210 where: short stacking energy: -71.719 Base-Backbone interact. energy: -0.519 local terms energy: -70.843186 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -10.886 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: 8 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -210.718462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.718462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.662142 (E_RNA) where: Base-Base interactions energy: -139.309 where: short stacking energy: -56.539 Base-Backbone interact. energy: -0.163 local terms energy: -73.189757 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 1.944 (S_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: 22 Temperature: 1.285714 Total energy: -183.000424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.000424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.349777 (E_RNA) where: Base-Base interactions energy: -124.002 where: short stacking energy: -44.874 Base-Backbone interact. energy: -0.315 local terms energy: -61.032550 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -99.937144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.937144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.191205 (E_RNA) where: Base-Base interactions energy: -62.330 where: short stacking energy: -32.435 Base-Backbone interact. energy: -0.921 local terms energy: -53.940262 where: bonds (distance) C4'-P energy: -8.768 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -0.105 Dist. restrs. and SS energy: 17.254 (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: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -290.175641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.175641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.364094 (E_RNA) where: Base-Base interactions energy: -208.185 where: short stacking energy: -78.844 Base-Backbone interact. energy: -0.420 local terms energy: -81.758923 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -13.000 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -262.262685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.262685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.556118 (E_RNA) where: Base-Base interactions energy: -186.312 where: short stacking energy: -77.552 Base-Backbone interact. energy: -0.941 local terms energy: -76.302988 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 1.293 (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: 3 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -232.149964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.149964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.935526 (E_RNA) where: Base-Base interactions energy: -158.557 where: short stacking energy: -56.422 Base-Backbone interact. energy: -1.123 local terms energy: -73.255363 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -252.881539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.881539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.953844 (E_RNA) where: Base-Base interactions energy: -175.415 where: short stacking energy: -60.489 Base-Backbone interact. energy: -0.212 local terms energy: -77.327280 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -8.689 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: 23 Temperature: 1.157143 Total energy: -226.673880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.673880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.879414 (E_RNA) where: Base-Base interactions energy: -155.200 where: short stacking energy: -52.666 Base-Backbone interact. energy: 1.523 local terms energy: -73.202424 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -9.936 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -195.998109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.998109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.044200 (E_RNA) where: Base-Base interactions energy: -145.108 where: short stacking energy: -61.008 Base-Backbone interact. energy: 0.582 local terms energy: -53.517901 where: bonds (distance) C4'-P energy: -9.640 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -1.724 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 2.046 (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: 1 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -177.744817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.744817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.443054 (E_RNA) where: Base-Base interactions energy: -116.932 where: short stacking energy: -46.548 Base-Backbone interact. energy: -1.838 local terms energy: -72.673105 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 13.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -87.095028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.095028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.602077 (E_RNA) where: Base-Base interactions energy: -49.560 where: short stacking energy: -26.314 Base-Backbone interact. energy: 0.750 local terms energy: -45.792341 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: 12.914 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -267.273897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.273897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.895075 (E_RNA) where: Base-Base interactions energy: -176.600 where: short stacking energy: -74.347 Base-Backbone interact. energy: -1.432 local terms energy: -89.862744 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -15.442 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -285.654281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.654281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.464242 (E_RNA) where: Base-Base interactions energy: -202.966 where: short stacking energy: -75.665 Base-Backbone interact. energy: 0.452 local terms energy: -83.949766 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -12.282 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: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -263.634511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.634511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.722713 (E_RNA) where: Base-Base interactions energy: -186.104 where: short stacking energy: -68.746 Base-Backbone interact. energy: -0.828 local terms energy: -76.790156 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -11.524 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: 3 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -224.305152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.305152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.118176 (E_RNA) where: Base-Base interactions energy: -159.839 where: short stacking energy: -62.061 Base-Backbone interact. energy: -0.450 local terms energy: -65.829739 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -11.696 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -188.994037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.994037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.213086 (E_RNA) where: Base-Base interactions energy: -127.011 where: short stacking energy: -49.092 Base-Backbone interact. energy: -0.746 local terms energy: -65.455830 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 4.219 (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: 7 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -219.973696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.973696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.137495 (E_RNA) where: Base-Base interactions energy: -151.130 where: short stacking energy: -44.381 Base-Backbone interact. energy: 1.233 local terms energy: -70.240300 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -3.172 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: 1 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -181.346509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.346509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.735072 (E_RNA) where: Base-Base interactions energy: -117.437 where: short stacking energy: -39.143 Base-Backbone interact. energy: 5.117 local terms energy: -73.415744 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -101.476204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.476204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.252566 (E_RNA) where: Base-Base interactions energy: -61.800 where: short stacking energy: -32.340 Base-Backbone interact. energy: -0.248 local terms energy: -49.204013 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 9.776 (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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -264.395773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.395773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.082907 (E_RNA) where: Base-Base interactions energy: -186.191 where: short stacking energy: -73.748 Base-Backbone interact. energy: -0.735 local terms energy: -78.156455 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -305.760361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.760361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.990611 (E_RNA) where: Base-Base interactions energy: -214.643 where: short stacking energy: -83.807 Base-Backbone interact. energy: -0.482 local terms energy: -91.866229 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -256.128235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.128235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.384057 (E_RNA) where: Base-Base interactions energy: -178.072 where: short stacking energy: -60.669 Base-Backbone interact. energy: -0.719 local terms energy: -77.592349 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -6.365 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: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -223.004384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.004384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.872437 (E_RNA) where: Base-Base interactions energy: -159.706 where: short stacking energy: -50.404 Base-Backbone interact. energy: 0.430 local terms energy: -64.596828 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -5.002 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: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -194.035150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.035150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.782504 (E_RNA) where: Base-Base interactions energy: -129.059 where: short stacking energy: -53.391 Base-Backbone interact. energy: 2.985 local terms energy: -72.708183 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. 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: -212.424028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.424028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.700139 (E_RNA) where: Base-Base interactions energy: -144.006 where: short stacking energy: -60.508 Base-Backbone interact. energy: -0.824 local terms energy: -69.870076 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 2.276 (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: 7 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -218.509685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.509685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.608861 (E_RNA) where: Base-Base interactions energy: -147.975 where: short stacking energy: -61.307 Base-Backbone interact. energy: -0.786 local terms energy: -70.847736 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 1.099 (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: 25 Temperature: 1.350000 Total energy: -124.398788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.398788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.135341 (E_RNA) where: Base-Base interactions energy: -74.630 where: short stacking energy: -31.269 Base-Backbone interact. energy: -1.544 local terms energy: -58.961238 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: 2.548 Dist. restrs. and SS energy: 10.737 (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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -296.559061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.559061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.389473 (E_RNA) where: Base-Base interactions energy: -217.255 where: short stacking energy: -74.822 Base-Backbone interact. energy: -0.527 local terms energy: -79.607275 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -269.517150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.517150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.197793 (E_RNA) where: Base-Base interactions energy: -184.890 where: short stacking energy: -75.275 Base-Backbone interact. energy: -0.790 local terms energy: -84.517667 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -231.674913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.674913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.790386 (E_RNA) where: Base-Base interactions energy: -169.768 where: short stacking energy: -57.661 Base-Backbone interact. energy: 0.444 local terms energy: -63.466237 where: bonds (distance) C4'-P energy: -9.712 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -248.100486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.100486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.513294 (E_RNA) where: Base-Base interactions energy: -171.610 where: short stacking energy: -63.426 Base-Backbone interact. energy: 0.321 local terms energy: -77.223734 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -12.315 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -220.390622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.390622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.918440 (E_RNA) where: Base-Base interactions energy: -162.291 where: short stacking energy: -62.778 Base-Backbone interact. energy: 1.631 local terms energy: -61.258118 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -191.679306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.679306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.039210 (E_RNA) where: Base-Base interactions energy: -134.973 where: short stacking energy: -50.951 Base-Backbone interact. energy: -0.595 local terms energy: -60.470694 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -10.144 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. 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: -204.069317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.069317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.796891 (E_RNA) where: Base-Base interactions energy: -142.223 where: short stacking energy: -55.608 Base-Backbone interact. energy: -0.345 local terms energy: -62.228751 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -133.428634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.428634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.507296 (E_RNA) where: Base-Base interactions energy: -80.863 where: short stacking energy: -36.913 Base-Backbone interact. energy: 0.080 local terms energy: -66.724120 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: 1.143 Dist. restrs. and SS energy: 14.079 (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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -303.745299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.745299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.684724 (E_RNA) where: Base-Base interactions energy: -221.189 where: short stacking energy: -84.941 Base-Backbone interact. energy: -0.252 local terms energy: -83.243295 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -274.306483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.306483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.374835 (E_RNA) where: Base-Base interactions energy: -193.447 where: short stacking energy: -79.792 Base-Backbone interact. energy: 1.327 local terms energy: -83.254124 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 1.068 (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: 3 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -249.455213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.455213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.121843 (E_RNA) where: Base-Base interactions energy: -181.239 where: short stacking energy: -55.180 Base-Backbone interact. energy: -1.692 local terms energy: -67.190609 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -226.629399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.629399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.338834 (E_RNA) where: Base-Base interactions energy: -165.074 where: short stacking energy: -68.482 Base-Backbone interact. energy: -0.951 local terms energy: -63.313493 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -237.915862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.915862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.263017 (E_RNA) where: Base-Base interactions energy: -176.817 where: short stacking energy: -70.471 Base-Backbone interact. energy: -0.234 local terms energy: -61.211784 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -10.910 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: 27 Temperature: 1.221429 Total energy: -213.572640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.572640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.207460 (E_RNA) where: Base-Base interactions energy: -150.555 where: short stacking energy: -63.219 Base-Backbone interact. energy: -0.545 local terms energy: -64.107440 where: bonds (distance) C4'-P energy: -10.018 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -5.031 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -181.207255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.207255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.850962 (E_RNA) where: Base-Base interactions energy: -134.251 where: short stacking energy: -50.900 Base-Backbone interact. energy: -0.855 local terms energy: -51.744281 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -6.806 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -138.757117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.757117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.786347 (E_RNA) where: Base-Base interactions energy: -92.932 where: short stacking energy: -46.569 Base-Backbone interact. energy: 0.750 local terms energy: -63.604336 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: 0.814 Dist. restrs. and SS energy: 17.029 (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: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -304.116596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.116596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.614212 (E_RNA) where: Base-Base interactions energy: -217.050 where: short stacking energy: -87.244 Base-Backbone interact. energy: -0.285 local terms energy: -88.279352 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -267.559444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.559444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.583682 (E_RNA) where: Base-Base interactions energy: -182.816 where: short stacking energy: -69.484 Base-Backbone interact. energy: -0.363 local terms energy: -85.404700 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -14.172 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: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -233.315220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.315220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.869972 (E_RNA) where: Base-Base interactions energy: -164.946 where: short stacking energy: -60.161 Base-Backbone interact. energy: -0.792 local terms energy: -69.132283 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -225.926843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.926843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.706591 (E_RNA) where: Base-Base interactions energy: -152.348 where: short stacking energy: -56.936 Base-Backbone interact. energy: -0.061 local terms energy: -75.297925 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 1.780 (S_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: -250.460007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.460007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.648491 (E_RNA) where: Base-Base interactions energy: -177.346 where: short stacking energy: -66.883 Base-Backbone interact. energy: 0.058 local terms energy: -73.359990 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -9.313 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -250.875186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.875186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.963378 (E_RNA) where: Base-Base interactions energy: -186.442 where: short stacking energy: -74.368 Base-Backbone interact. energy: -0.401 local terms energy: -64.119938 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -8.625 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: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -164.733292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.733292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.345569 (E_RNA) where: Base-Base interactions energy: -108.204 where: short stacking energy: -45.563 Base-Backbone interact. energy: -0.534 local terms energy: -62.607098 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -164.552977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.552977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.247737 (E_RNA) where: Base-Base interactions energy: -104.734 where: short stacking energy: -39.813 Base-Backbone interact. energy: -0.604 local terms energy: -63.909466 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -300.301802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.301802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.890324 (E_RNA) where: Base-Base interactions energy: -213.166 where: short stacking energy: -82.569 Base-Backbone interact. energy: -0.302 local terms energy: -88.422884 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -276.461188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.461188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.575451 (E_RNA) where: Base-Base interactions energy: -195.365 where: short stacking energy: -72.530 Base-Backbone interact. energy: -0.132 local terms energy: -82.078981 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -15.319 Dist. restrs. and SS energy: 1.114 (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: 3 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -238.995304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.995304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.255430 (E_RNA) where: Base-Base interactions energy: -176.732 where: short stacking energy: -61.326 Base-Backbone interact. energy: -0.824 local terms energy: -62.698630 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -4.709 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: 7 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -254.584407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.584407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.693087 (E_RNA) where: Base-Base interactions energy: -177.377 where: short stacking energy: -61.852 Base-Backbone interact. energy: -1.523 local terms energy: -75.793493 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -12.667 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: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -203.882463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.882463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.048590 (E_RNA) where: Base-Base interactions energy: -138.441 where: short stacking energy: -60.445 Base-Backbone interact. energy: -0.035 local terms energy: -68.573173 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 3.166 (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: 5 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -235.568799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.568799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.741647 (E_RNA) where: Base-Base interactions energy: -170.967 where: short stacking energy: -65.528 Base-Backbone interact. energy: -0.493 local terms energy: -64.282371 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -4.560 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: 6 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -175.752874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.752874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.728298 (E_RNA) where: Base-Base interactions energy: -123.240 where: short stacking energy: -51.241 Base-Backbone interact. energy: -1.123 local terms energy: -62.364873 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -9.116 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 10.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -153.364098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.364098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.810086 (E_RNA) where: Base-Base interactions energy: -111.173 where: short stacking energy: -30.045 Base-Backbone interact. energy: 1.179 local terms energy: -47.815599 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 4.446 (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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -289.483226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.483226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.273944 (E_RNA) where: Base-Base interactions energy: -199.211 where: short stacking energy: -81.518 Base-Backbone interact. energy: -0.313 local terms energy: -90.750714 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -286.370112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.370112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.211961 (E_RNA) where: Base-Base interactions energy: -207.456 where: short stacking energy: -69.966 Base-Backbone interact. energy: 0.037 local terms energy: -79.793236 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 0.842 (S_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: 30 Temperature: 1.028571 Total energy: -263.161663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.161663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.405042 (E_RNA) where: Base-Base interactions energy: -176.817 where: short stacking energy: -65.632 Base-Backbone interact. energy: -1.193 local terms energy: -85.394761 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -10.759 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: 3 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -225.288034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.288034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.228490 (E_RNA) where: Base-Base interactions energy: -157.353 where: short stacking energy: -44.245 Base-Backbone interact. energy: 0.613 local terms energy: -69.488507 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -244.023220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.023220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.107404 (E_RNA) where: Base-Base interactions energy: -172.388 where: short stacking energy: -69.595 Base-Backbone interact. energy: -0.238 local terms energy: -71.480958 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -14.664 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: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -181.617980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.617980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.760605 (E_RNA) where: Base-Base interactions energy: -117.413 where: short stacking energy: -49.960 Base-Backbone interact. energy: -0.078 local terms energy: -66.270228 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: 2.143 (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: 8 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -159.377944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.377944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.573435 (E_RNA) where: Base-Base interactions energy: -103.708 where: short stacking energy: -41.809 Base-Backbone interact. energy: 1.605 local terms energy: -68.469787 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 11.195 (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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -157.234901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.234901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.493042 (E_RNA) where: Base-Base interactions energy: -108.621 where: short stacking energy: -46.713 Base-Backbone interact. energy: 0.535 local terms energy: -58.407973 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -8.574 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 9.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -270.365014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.365014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.919707 (E_RNA) where: Base-Base interactions energy: -192.408 where: short stacking energy: -72.578 Base-Backbone interact. energy: -0.879 local terms energy: -77.631967 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -16.593 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: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -293.795963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.795963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.498882 (E_RNA) where: Base-Base interactions energy: -206.567 where: short stacking energy: -69.822 Base-Backbone interact. energy: 0.096 local terms energy: -88.027505 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -15.807 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: 7 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -261.012487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.012487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.534473 (E_RNA) where: Base-Base interactions energy: -189.353 where: short stacking energy: -61.925 Base-Backbone interact. energy: 0.808 local terms energy: -72.989763 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -12.670 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -255.076881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.076881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.087409 (E_RNA) where: Base-Base interactions energy: -174.856 where: short stacking energy: -64.959 Base-Backbone interact. energy: -0.978 local terms energy: -79.253431 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -10.157 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: 3 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -217.263965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.263965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.938343 (E_RNA) where: Base-Base interactions energy: -157.889 where: short stacking energy: -57.275 Base-Backbone interact. energy: -0.891 local terms energy: -64.158194 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -190.826195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.826195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.663038 (E_RNA) where: Base-Base interactions energy: -129.241 where: short stacking energy: -57.910 Base-Backbone interact. energy: -1.350 local terms energy: -64.071367 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -3.605 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. 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: -158.050227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.050227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.106636 (E_RNA) where: Base-Base interactions energy: -110.136 where: short stacking energy: -40.061 Base-Backbone interact. energy: 1.525 local terms energy: -51.496130 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: 2.111 tors. eta vs tors. theta energy: -3.191 Dist. restrs. and SS energy: 2.056 (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: 31 Temperature: 1.350000 Total energy: -163.230176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.230176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.166936 (E_RNA) where: Base-Base interactions energy: -106.465 where: short stacking energy: -37.616 Base-Backbone interact. energy: -0.184 local terms energy: -61.517212 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -6.181 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -299.760609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.760609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.637741 (E_RNA) where: Base-Base interactions energy: -205.434 where: short stacking energy: -76.122 Base-Backbone interact. energy: -0.670 local terms energy: -94.533991 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -274.684443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.684443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.108505 (E_RNA) where: Base-Base interactions energy: -190.573 where: short stacking energy: -72.623 Base-Backbone interact. energy: -0.994 local terms energy: -83.541976 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -11.380 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: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -264.519237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.519237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.557296 (E_RNA) where: Base-Base interactions energy: -191.481 where: short stacking energy: -72.167 Base-Backbone interact. energy: -0.140 local terms energy: -72.936103 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -274.859081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.859081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.088376 (E_RNA) where: Base-Base interactions energy: -193.026 where: short stacking energy: -72.320 Base-Backbone interact. energy: 0.114 local terms energy: -82.176368 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -15.920 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: 3 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -217.845125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.845125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.866612 (E_RNA) where: Base-Base interactions energy: -150.976 where: short stacking energy: -54.853 Base-Backbone interact. energy: -0.092 local terms energy: -67.798663 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 1.021 (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: 1 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -201.492805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.492805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.942721 (E_RNA) where: Base-Base interactions energy: -135.326 where: short stacking energy: -53.696 Base-Backbone interact. energy: -0.687 local terms energy: -66.929992 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -166.145626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.145626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.662253 (E_RNA) where: Base-Base interactions energy: -108.743 where: short stacking energy: -33.231 Base-Backbone interact. energy: -0.572 local terms energy: -60.346970 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -127.712859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.712859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.216200 (E_RNA) where: Base-Base interactions energy: -91.896 where: short stacking energy: -32.617 Base-Backbone interact. energy: 0.386 local terms energy: -49.705344 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -10.341 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: 1.459 Dist. restrs. and SS energy: 13.503 (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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -290.858996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.858996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.042911 (E_RNA) where: Base-Base interactions energy: -205.130 where: short stacking energy: -74.085 Base-Backbone interact. energy: -0.183 local terms energy: -86.729846 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 1.184 (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: 5 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -270.493400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.493400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.572225 (E_RNA) where: Base-Base interactions energy: -194.522 where: short stacking energy: -69.721 Base-Backbone interact. energy: -0.126 local terms energy: -75.924327 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -9.346 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: 4 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -256.047806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.047806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.435175 (E_RNA) where: Base-Base interactions energy: -179.189 where: short stacking energy: -66.097 Base-Backbone interact. energy: -0.893 local terms energy: -77.352971 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -269.460497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.460497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.610867 (E_RNA) where: Base-Base interactions energy: -196.176 where: short stacking energy: -73.733 Base-Backbone interact. energy: -2.085 local terms energy: -71.349395 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -242.269035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.269035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.422178 (E_RNA) where: Base-Base interactions energy: -181.426 where: short stacking energy: -58.413 Base-Backbone interact. energy: 0.055 local terms energy: -62.051160 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -8.920 flat angles P-C4'-P energy: -3.773 tors. eta vs tors. theta energy: -9.964 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: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -189.853724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.853724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.135649 (E_RNA) where: Base-Base interactions energy: -121.793 where: short stacking energy: -54.141 Base-Backbone interact. energy: -1.066 local terms energy: -72.276229 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -169.716570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.716570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.264847 (E_RNA) where: Base-Base interactions energy: -104.271 where: short stacking energy: -47.478 Base-Backbone interact. energy: -0.236 local terms energy: -71.757203 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 6.548 (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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -197.640163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.640163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.506656 (E_RNA) where: Base-Base interactions energy: -122.136 where: short stacking energy: -45.227 Base-Backbone interact. energy: -1.223 local terms energy: -77.147308 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -292.312152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.312152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.558878 (E_RNA) where: Base-Base interactions energy: -207.207 where: short stacking energy: -77.242 Base-Backbone interact. energy: 0.633 local terms energy: -86.985024 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 1.247 (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: 5 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -283.306757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.306757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.325619 (E_RNA) where: Base-Base interactions energy: -215.229 where: short stacking energy: -88.080 Base-Backbone interact. energy: 0.019 local terms energy: -68.115562 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -13.663 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: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -274.733922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.733922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.782361 (E_RNA) where: Base-Base interactions energy: -194.500 where: short stacking energy: -68.943 Base-Backbone interact. energy: -0.983 local terms energy: -79.299457 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -15.171 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: 34 Temperature: 1.092857 Total energy: -259.884069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.884069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.950551 (E_RNA) where: Base-Base interactions energy: -184.879 where: short stacking energy: -69.939 Base-Backbone interact. energy: -0.424 local terms energy: -74.647484 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -224.380601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.380601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.068248 (E_RNA) where: Base-Base interactions energy: -153.815 where: short stacking energy: -55.636 Base-Backbone interact. energy: -0.421 local terms energy: -73.832103 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -170.407121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.407121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.839801 (E_RNA) where: Base-Base interactions energy: -113.559 where: short stacking energy: -48.091 Base-Backbone interact. energy: -0.237 local terms energy: -61.043591 where: bonds (distance) C4'-P energy: -10.738 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -178.023005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.023005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.707015 (E_RNA) where: Base-Base interactions energy: -120.872 where: short stacking energy: -49.693 Base-Backbone interact. energy: -0.475 local terms energy: -64.360173 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 7.684 (S_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: 34 Temperature: 1.350000 Total energy: -159.036399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.036399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.038345 (E_RNA) where: Base-Base interactions energy: -120.184 where: short stacking energy: -49.782 Base-Backbone interact. energy: 0.595 local terms energy: -47.449203 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -10.202 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -1.698 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -297.356271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.356271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.378912 (E_RNA) where: Base-Base interactions energy: -207.280 where: short stacking energy: -79.413 Base-Backbone interact. energy: -0.296 local terms energy: -90.802895 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -264.025657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.025657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.091255 (E_RNA) where: Base-Base interactions energy: -196.177 where: short stacking energy: -71.977 Base-Backbone interact. energy: -1.297 local terms energy: -66.617758 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -13.442 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: 5 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -274.425577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.425577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.490210 (E_RNA) where: Base-Base interactions energy: -199.240 where: short stacking energy: -67.577 Base-Backbone interact. energy: -0.799 local terms energy: -74.450811 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -12.820 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: 7 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -255.543773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.543773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.801345 (E_RNA) where: Base-Base interactions energy: -175.566 where: short stacking energy: -65.690 Base-Backbone interact. energy: -0.377 local terms energy: -79.858056 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -12.792 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: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -239.241415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.241415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.603018 (E_RNA) where: Base-Base interactions energy: -166.552 where: short stacking energy: -67.506 Base-Backbone interact. energy: -0.998 local terms energy: -76.052571 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -185.655487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.655487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.658669 (E_RNA) where: Base-Base interactions energy: -109.471 where: short stacking energy: -33.164 Base-Backbone interact. energy: -0.935 local terms energy: -77.253378 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 2.003 (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: 6 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -196.130836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.130836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.182872 (E_RNA) where: Base-Base interactions energy: -134.232 where: short stacking energy: -54.195 Base-Backbone interact. energy: -0.141 local terms energy: -65.809457 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -1.665 tors. eta vs tors. theta energy: -12.984 Dist. restrs. and SS energy: 4.052 (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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -140.336109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.336109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.101395 (E_RNA) where: Base-Base interactions energy: -109.670 where: short stacking energy: -48.663 Base-Backbone interact. energy: -0.424 local terms energy: -41.006894 where: bonds (distance) C4'-P energy: -7.725 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 10.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -292.130241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.130241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.538442 (E_RNA) where: Base-Base interactions energy: -209.875 where: short stacking energy: -67.077 Base-Backbone interact. energy: -0.438 local terms energy: -83.225768 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -279.604526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.604526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.965622 (E_RNA) where: Base-Base interactions energy: -201.135 where: short stacking energy: -73.443 Base-Backbone interact. energy: -1.277 local terms energy: -77.553882 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -14.643 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: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -278.561332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.561332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.774762 (E_RNA) where: Base-Base interactions energy: -194.751 where: short stacking energy: -72.778 Base-Backbone interact. energy: -0.655 local terms energy: -83.368760 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -11.970 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -258.135060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.135060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.202162 (E_RNA) where: Base-Base interactions energy: -190.151 where: short stacking energy: -73.019 Base-Backbone interact. energy: -1.064 local terms energy: -66.987052 where: bonds (distance) C4'-P energy: -8.144 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -13.807 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: 36 Temperature: 1.157143 Total energy: -243.909472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.909472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.698564 (E_RNA) where: Base-Base interactions energy: -169.111 where: short stacking energy: -70.105 Base-Backbone interact. energy: -1.135 local terms energy: -77.452462 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -171.690200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.690200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.207064 (E_RNA) where: Base-Base interactions energy: -114.335 where: short stacking energy: -43.632 Base-Backbone interact. energy: 0.820 local terms energy: -60.692033 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -201.199402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.199402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.842210 (E_RNA) where: Base-Base interactions energy: -131.562 where: short stacking energy: -44.466 Base-Backbone interact. energy: -0.203 local terms energy: -70.076676 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -131.418672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.418672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.021174 (E_RNA) where: Base-Base interactions energy: -85.938 where: short stacking energy: -27.310 Base-Backbone interact. energy: -1.524 local terms energy: -47.558939 where: bonds (distance) C4'-P energy: -8.661 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: 3.009 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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -292.647463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.647463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.115773 (E_RNA) where: Base-Base interactions energy: -218.636 where: short stacking energy: -71.053 Base-Backbone interact. energy: -0.449 local terms energy: -75.030241 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -296.934027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.934027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.992722 (E_RNA) where: Base-Base interactions energy: -217.205 where: short stacking energy: -80.088 Base-Backbone interact. energy: -0.299 local terms energy: -79.489292 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -277.549928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.549928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.638341 (E_RNA) where: Base-Base interactions energy: -200.387 where: short stacking energy: -72.500 Base-Backbone interact. energy: -0.228 local terms energy: -77.023598 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -15.048 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: 3 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -241.127758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.127758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.730740 (E_RNA) where: Base-Base interactions energy: -163.454 where: short stacking energy: -75.189 Base-Backbone interact. energy: -1.598 local terms energy: -77.678762 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 1.603 (S_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: -240.957847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.957847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.098047 (E_RNA) where: Base-Base interactions energy: -167.949 where: short stacking energy: -60.142 Base-Backbone interact. energy: -0.943 local terms energy: -72.206233 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -12.399 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: 6 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -231.564501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.564501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.044246 (E_RNA) where: Base-Base interactions energy: -159.605 where: short stacking energy: -63.047 Base-Backbone interact. energy: -0.733 local terms energy: -72.706235 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -4.743 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -139.566354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.566354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.011844 (E_RNA) where: Base-Base interactions energy: -81.819 where: short stacking energy: -42.406 Base-Backbone interact. energy: -0.467 local terms energy: -65.725735 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -4.859 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: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -135.213609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.213609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.007033 (E_RNA) where: Base-Base interactions energy: -78.695 where: short stacking energy: -38.306 Base-Backbone interact. energy: -0.306 local terms energy: -65.005648 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -4.061 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 8.793 (S_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: -301.495043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.495043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.702828 (E_RNA) where: Base-Base interactions energy: -211.432 where: short stacking energy: -82.916 Base-Backbone interact. energy: -0.806 local terms energy: -89.464700 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -14.051 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: 2 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -293.007752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.007752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.376654 (E_RNA) where: Base-Base interactions energy: -218.116 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.524 local terms energy: -75.736907 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -15.607 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -263.894913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.894913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.139320 (E_RNA) where: Base-Base interactions energy: -196.381 where: short stacking energy: -75.944 Base-Backbone interact. energy: -0.111 local terms energy: -67.647679 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -248.191437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.191437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.174575 (E_RNA) where: Base-Base interactions energy: -168.007 where: short stacking energy: -72.018 Base-Backbone interact. energy: -0.790 local terms energy: -85.378004 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -13.290 Dist. restrs. and SS energy: 5.983 (S_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: -237.926723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.926723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.360758 (E_RNA) where: Base-Base interactions energy: -165.114 where: short stacking energy: -67.002 Base-Backbone interact. energy: -0.850 local terms energy: -72.397148 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -12.754 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -214.261019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.261019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.824079 (E_RNA) where: Base-Base interactions energy: -148.734 where: short stacking energy: -66.100 Base-Backbone interact. energy: -0.331 local terms energy: -68.759103 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -3.175 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 3.563 (S_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: 38 Temperature: 1.285714 Total energy: -189.096844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.096844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.458198 (E_RNA) where: Base-Base interactions energy: -112.727 where: short stacking energy: -45.778 Base-Backbone interact. energy: -0.311 local terms energy: -78.420421 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -125.284362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.284362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.103439 (E_RNA) where: Base-Base interactions energy: -92.943 where: short stacking energy: -34.311 Base-Backbone interact. energy: -0.711 local terms energy: -38.449242 where: bonds (distance) C4'-P energy: -8.669 bonds (distance) P-C4' energy: -10.262 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -2.469 Dist. restrs. and SS energy: 6.819 (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: 39 Temperature: 0.900000 Total energy: -306.594041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.594041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.600333 (E_RNA) where: Base-Base interactions energy: -217.958 where: short stacking energy: -81.886 Base-Backbone interact. energy: -0.015 local terms energy: -88.627246 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -15.600 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: 39 Temperature: 0.964286 Total energy: -292.148218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.148218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.789637 (E_RNA) where: Base-Base interactions energy: -209.432 where: short stacking energy: -58.931 Base-Backbone interact. energy: -0.362 local terms energy: -83.995855 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 1.641 (S_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: 39 Temperature: 1.028571 Total energy: -261.602346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.602346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.727373 (E_RNA) where: Base-Base interactions energy: -185.936 where: short stacking energy: -65.591 Base-Backbone interact. energy: -0.160 local terms energy: -75.631160 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -8.840 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: 3 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -245.780985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.780985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.596191 (E_RNA) where: Base-Base interactions energy: -166.983 where: short stacking energy: -73.544 Base-Backbone interact. energy: -1.241 local terms energy: -79.371841 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -17.609 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: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -233.134520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.134520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.153773 (E_RNA) where: Base-Base interactions energy: -157.920 where: short stacking energy: -59.998 Base-Backbone interact. energy: 1.898 local terms energy: -79.132333 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 2.019 (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: 6 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -228.224801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.224801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.961222 (E_RNA) where: Base-Base interactions energy: -157.594 where: short stacking energy: -62.513 Base-Backbone interact. energy: -1.527 local terms energy: -70.840395 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 1.736 (S_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: 39 Temperature: 1.285714 Total energy: -167.078151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.078151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.391123 (E_RNA) where: Base-Base interactions energy: -101.795 where: short stacking energy: -42.120 Base-Backbone interact. energy: -0.282 local terms energy: -71.314866 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -156.609241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.609241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.893723 (E_RNA) where: Base-Base interactions energy: -109.425 where: short stacking energy: -40.689 Base-Backbone interact. energy: 0.427 local terms energy: -49.896192 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -4.027 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -4.585 Dist. restrs. and SS energy: 2.284 (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: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -315.862506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.862506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.897040 (E_RNA) where: Base-Base interactions energy: -223.999 where: short stacking energy: -85.005 Base-Backbone interact. energy: -2.145 local terms energy: -89.753530 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -17.410 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: 2 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -278.048163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.048163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.555893 (E_RNA) where: Base-Base interactions energy: -199.800 where: short stacking energy: -65.142 Base-Backbone interact. energy: -0.404 local terms energy: -79.352373 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -255.014776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.014776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.211894 (E_RNA) where: Base-Base interactions energy: -173.729 where: short stacking energy: -72.803 Base-Backbone interact. energy: 1.088 local terms energy: -87.571382 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 5.197 (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: 4 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -264.747014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.747014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.172997 (E_RNA) where: Base-Base interactions energy: -179.194 where: short stacking energy: -69.910 Base-Backbone interact. energy: -0.160 local terms energy: -85.819195 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -13.945 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -234.703153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.703153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.565218 (E_RNA) where: Base-Base interactions energy: -160.852 where: short stacking energy: -57.917 Base-Backbone interact. energy: 0.271 local terms energy: -74.983946 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -10.346 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -226.556672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.556672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.640969 (E_RNA) where: Base-Base interactions energy: -161.620 where: short stacking energy: -55.344 Base-Backbone interact. energy: 2.669 local terms energy: -67.689474 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -11.708 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: 1 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -180.620975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.620975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.653807 (E_RNA) where: Base-Base interactions energy: -117.714 where: short stacking energy: -30.959 Base-Backbone interact. energy: -0.467 local terms energy: -63.472160 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -7.705 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -165.385135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.385135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.649122 (E_RNA) where: Base-Base interactions energy: -116.561 where: short stacking energy: -43.731 Base-Backbone interact. energy: -0.145 local terms energy: -50.943722 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -3.070 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -322.327273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.327273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.404691 (E_RNA) where: Base-Base interactions energy: -226.366 where: short stacking energy: -90.981 Base-Backbone interact. energy: -1.289 local terms energy: -94.749372 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -290.846938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.846938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.556491 (E_RNA) where: Base-Base interactions energy: -208.919 where: short stacking energy: -73.265 Base-Backbone interact. energy: -0.360 local terms energy: -82.277906 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -255.464724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.464724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.792889 (E_RNA) where: Base-Base interactions energy: -175.261 where: short stacking energy: -72.555 Base-Backbone interact. energy: -0.941 local terms energy: -82.590764 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 3.328 (S_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: 41 Temperature: 1.092857 Total energy: -271.740173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.740173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.951809 (E_RNA) where: Base-Base interactions energy: -183.976 where: short stacking energy: -69.922 Base-Backbone interact. energy: -0.329 local terms energy: -87.646488 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -12.994 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: 6 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -234.340465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.340465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.494427 (E_RNA) where: Base-Base interactions energy: -170.486 where: short stacking energy: -67.193 Base-Backbone interact. energy: 0.107 local terms energy: -64.115056 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -217.224277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.224277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.511815 (E_RNA) where: Base-Base interactions energy: -157.109 where: short stacking energy: -56.615 Base-Backbone interact. energy: -0.008 local terms energy: -60.394622 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: 4.265 tors. eta vs tors. theta energy: -14.179 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: 1 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -169.284230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.284230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.228138 (E_RNA) where: Base-Base interactions energy: -108.872 where: short stacking energy: -41.389 Base-Backbone interact. energy: -0.313 local terms energy: -72.043027 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 11.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -176.680612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.680612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.900163 (E_RNA) where: Base-Base interactions energy: -125.497 where: short stacking energy: -47.488 Base-Backbone interact. energy: -0.780 local terms energy: -52.623481 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -3.373 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 2.220 (S_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: 42 Temperature: 0.900000 Total energy: -320.309402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.309402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.347461 (E_RNA) where: Base-Base interactions energy: -224.856 where: short stacking energy: -87.319 Base-Backbone interact. energy: -0.331 local terms energy: -95.160692 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -18.807 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: 42 Temperature: 0.964286 Total energy: -294.804327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.804327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.602803 (E_RNA) where: Base-Base interactions energy: -224.457 where: short stacking energy: -77.372 Base-Backbone interact. energy: -0.561 local terms energy: -70.585361 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.798 (S_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: 42 Temperature: 1.028571 Total energy: -272.348273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.348273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.454287 (E_RNA) where: Base-Base interactions energy: -189.550 where: short stacking energy: -68.326 Base-Backbone interact. energy: -0.918 local terms energy: -81.985985 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -12.695 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: 42 Temperature: 1.092857 Total energy: -250.892864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.892864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.381911 (E_RNA) where: Base-Base interactions energy: -178.267 where: short stacking energy: -66.257 Base-Backbone interact. energy: -0.934 local terms energy: -77.180992 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 5.489 (S_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: 42 Temperature: 1.157143 Total energy: -261.050498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.050498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.102385 (E_RNA) where: Base-Base interactions energy: -184.975 where: short stacking energy: -65.479 Base-Backbone interact. energy: -0.604 local terms energy: -75.523116 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -13.305 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: 6 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -248.299285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.299285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.844529 (E_RNA) where: Base-Base interactions energy: -176.462 where: short stacking energy: -71.920 Base-Backbone interact. energy: -0.347 local terms energy: -72.035987 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -14.591 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: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -192.512656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.512656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.843115 (E_RNA) where: Base-Base interactions energy: -138.216 where: short stacking energy: -55.776 Base-Backbone interact. energy: -0.162 local terms energy: -55.465048 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 1.330 (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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -167.517974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.517974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.696466 (E_RNA) where: Base-Base interactions energy: -107.009 where: short stacking energy: -45.396 Base-Backbone interact. energy: -1.520 local terms energy: -68.167923 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -15.107 Dist. restrs. and SS energy: 9.178 (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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -325.712300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.712300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.779710 (E_RNA) where: Base-Base interactions energy: -238.554 where: short stacking energy: -95.348 Base-Backbone interact. energy: -0.127 local terms energy: -87.098235 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -21.322 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: 43 Temperature: 0.964286 Total energy: -305.261208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.261208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.886892 (E_RNA) where: Base-Base interactions energy: -219.242 where: short stacking energy: -80.036 Base-Backbone interact. energy: -0.201 local terms energy: -87.444758 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 1.626 (S_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: 43 Temperature: 1.028571 Total energy: -277.437054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.437054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.869355 (E_RNA) where: Base-Base interactions energy: -199.692 where: short stacking energy: -65.547 Base-Backbone interact. energy: -1.385 local terms energy: -76.792816 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -12.816 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: 43 Temperature: 1.092857 Total energy: -258.699761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.699761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.725414 (E_RNA) where: Base-Base interactions energy: -182.569 where: short stacking energy: -68.259 Base-Backbone interact. energy: 1.033 local terms energy: -77.189610 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -256.439423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.439423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.173484 (E_RNA) where: Base-Base interactions energy: -178.191 where: short stacking energy: -70.077 Base-Backbone interact. energy: -0.140 local terms energy: -83.842372 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 5.734 (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: 6 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -246.504687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.504687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.701704 (E_RNA) where: Base-Base interactions energy: -172.884 where: short stacking energy: -70.980 Base-Backbone interact. energy: -0.222 local terms energy: -73.596190 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -211.582927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.582927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.650278 (E_RNA) where: Base-Base interactions energy: -151.158 where: short stacking energy: -52.397 Base-Backbone interact. energy: -0.685 local terms energy: -62.806659 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 3.067 (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: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -155.605148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.605148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.632107 (E_RNA) where: Base-Base interactions energy: -95.530 where: short stacking energy: -42.749 Base-Backbone interact. energy: 0.616 local terms energy: -70.718632 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -7.054 Dist. restrs. and SS energy: 10.027 (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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -333.236640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.236640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.268535 (E_RNA) where: Base-Base interactions energy: -238.482 where: short stacking energy: -91.194 Base-Backbone interact. energy: -0.284 local terms energy: -94.503135 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -19.771 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: 2 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -310.843796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.843796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.535540 (E_RNA) where: Base-Base interactions energy: -221.200 where: short stacking energy: -82.006 Base-Backbone interact. energy: -0.793 local terms energy: -90.541649 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 1.692 (S_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: 44 Temperature: 1.028571 Total energy: -286.712410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.712410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.861041 (E_RNA) where: Base-Base interactions energy: -205.863 where: short stacking energy: -78.948 Base-Backbone interact. energy: -1.193 local terms energy: -79.804753 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -15.819 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: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -242.643557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.643557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.840011 (E_RNA) where: Base-Base interactions energy: -170.305 where: short stacking energy: -58.754 Base-Backbone interact. energy: 0.678 local terms energy: -73.213191 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -9.955 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -250.033579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.033579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.355901 (E_RNA) where: Base-Base interactions energy: -176.275 where: short stacking energy: -66.015 Base-Backbone interact. energy: -0.673 local terms energy: -73.407715 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -10.166 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: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -236.875781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.875781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.109051 (E_RNA) where: Base-Base interactions energy: -155.755 where: short stacking energy: -65.709 Base-Backbone interact. energy: -0.124 local terms energy: -85.230142 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 4.233 (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: 8 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -228.243145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.243145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.416782 (E_RNA) where: Base-Base interactions energy: -162.663 where: short stacking energy: -43.330 Base-Backbone interact. energy: -0.698 local terms energy: -66.056550 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -8.399 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: 1.174 (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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -151.708668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.708668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.789749 (E_RNA) where: Base-Base interactions energy: -98.431 where: short stacking energy: -44.585 Base-Backbone interact. energy: -0.163 local terms energy: -56.195786 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 3.081 (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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -326.404070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.404070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.475122 (E_RNA) where: Base-Base interactions energy: -238.757 where: short stacking energy: -95.466 Base-Backbone interact. energy: -0.799 local terms energy: -86.918805 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -17.189 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: 2 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -307.062300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.062300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.029341 (E_RNA) where: Base-Base interactions energy: -221.733 where: short stacking energy: -80.835 Base-Backbone interact. energy: -0.480 local terms energy: -85.816775 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.967 (S_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: 45 Temperature: 1.028571 Total energy: -282.209445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.209445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.554654 (E_RNA) where: Base-Base interactions energy: -202.298 where: short stacking energy: -78.589 Base-Backbone interact. energy: -0.426 local terms energy: -79.830679 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -12.953 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: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -269.793359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.793359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.253886 (E_RNA) where: Base-Base interactions energy: -185.491 where: short stacking energy: -71.700 Base-Backbone interact. energy: -1.058 local terms energy: -83.705316 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -12.982 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: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -269.592329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.592329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.062945 (E_RNA) where: Base-Base interactions energy: -181.776 where: short stacking energy: -70.004 Base-Backbone interact. energy: -2.501 local terms energy: -85.786874 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -15.633 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: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -231.965820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.965820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.603621 (E_RNA) where: Base-Base interactions energy: -170.066 where: short stacking energy: -57.413 Base-Backbone interact. energy: -0.648 local terms energy: -61.889512 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -4.549 tors. eta vs tors. theta energy: -9.173 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: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -226.679828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.679828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.626783 (E_RNA) where: Base-Base interactions energy: -149.143 where: short stacking energy: -63.464 Base-Backbone interact. energy: -0.865 local terms energy: -82.618786 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 5.947 (S_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: 45 Temperature: 1.350000 Total energy: -156.081996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.081996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.954653 (E_RNA) where: Base-Base interactions energy: -104.232 where: short stacking energy: -44.168 Base-Backbone interact. energy: -0.437 local terms energy: -56.285973 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 4.873 (S_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: -320.220983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.220983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.436110 (E_RNA) where: Base-Base interactions energy: -220.105 where: short stacking energy: -79.721 Base-Backbone interact. energy: -1.255 local terms energy: -99.075976 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -17.742 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: 2 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -312.018127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.018127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.073207 (E_RNA) where: Base-Base interactions energy: -223.304 where: short stacking energy: -81.286 Base-Backbone interact. energy: -0.437 local terms energy: -89.332557 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -267.696670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.696670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.584026 (E_RNA) where: Base-Base interactions energy: -187.452 where: short stacking energy: -79.536 Base-Backbone interact. energy: -0.770 local terms energy: -80.361874 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -261.593572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.593572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.483328 (E_RNA) where: Base-Base interactions energy: -194.498 where: short stacking energy: -74.301 Base-Backbone interact. energy: -1.017 local terms energy: -66.968724 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.890 (S_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: 46 Temperature: 1.157143 Total energy: -270.585555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.585555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.942140 (E_RNA) where: Base-Base interactions energy: -181.983 where: short stacking energy: -72.464 Base-Backbone interact. energy: -0.474 local terms energy: -88.485191 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -224.993933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.993933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.994726 (E_RNA) where: Base-Base interactions energy: -157.689 where: short stacking energy: -54.695 Base-Backbone interact. energy: -0.341 local terms energy: -67.964689 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -229.228986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.228986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.214611 (E_RNA) where: Base-Base interactions energy: -156.519 where: short stacking energy: -53.567 Base-Backbone interact. energy: -0.454 local terms energy: -75.241998 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -163.776115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.776115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.847152 (E_RNA) where: Base-Base interactions energy: -106.037 where: short stacking energy: -41.116 Base-Backbone interact. energy: 2.216 local terms energy: -65.026315 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 5.071 (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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -325.682659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.682659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.764727 (E_RNA) where: Base-Base interactions energy: -244.799 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.943 local terms energy: -80.022534 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -20.651 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: 2 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -310.211919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.211919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.405252 (E_RNA) where: Base-Base interactions energy: -216.097 where: short stacking energy: -80.995 Base-Backbone interact. energy: 0.516 local terms energy: -95.823902 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -23.418 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: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -256.515096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.515096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.749305 (E_RNA) where: Base-Base interactions energy: -175.846 where: short stacking energy: -69.994 Base-Backbone interact. energy: 0.383 local terms energy: -81.285839 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -254.560813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.560813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.337233 (E_RNA) where: Base-Base interactions energy: -174.381 where: short stacking energy: -63.338 Base-Backbone interact. energy: -0.689 local terms energy: -80.267076 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.776 (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: 4 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -261.160108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.160108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.574611 (E_RNA) where: Base-Base interactions energy: -177.022 where: short stacking energy: -62.400 Base-Backbone interact. energy: -0.586 local terms energy: -83.966442 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -14.781 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: 8 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -229.617070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.617070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.036349 (E_RNA) where: Base-Base interactions energy: -163.117 where: short stacking energy: -69.982 Base-Backbone interact. energy: 1.379 local terms energy: -69.298585 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 1.419 (S_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: -235.181404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.181404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.561420 (E_RNA) where: Base-Base interactions energy: -162.044 where: short stacking energy: -57.930 Base-Backbone interact. energy: -0.654 local terms energy: -77.862536 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 5.380 (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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -179.290773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.290773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.863016 (E_RNA) where: Base-Base interactions energy: -125.917 where: short stacking energy: -33.239 Base-Backbone interact. energy: -0.524 local terms energy: -54.421612 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: 2.426 Dist. restrs. and SS energy: 1.572 (S_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: -338.136175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.136175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.327192 (E_RNA) where: Base-Base interactions energy: -242.211 where: short stacking energy: -95.903 Base-Backbone interact. energy: 0.676 local terms energy: -96.792225 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -19.506 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: 2 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -306.142017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.142017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.076365 (E_RNA) where: Base-Base interactions energy: -219.553 where: short stacking energy: -87.720 Base-Backbone interact. energy: -0.246 local terms energy: -87.277856 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -23.824 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: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -255.737158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.737158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.265183 (E_RNA) where: Base-Base interactions energy: -188.273 where: short stacking energy: -74.951 Base-Backbone interact. energy: 2.082 local terms energy: -70.074675 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -13.738 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: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -269.778056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.778056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.747931 (E_RNA) where: Base-Base interactions energy: -177.295 where: short stacking energy: -68.212 Base-Backbone interact. energy: 0.362 local terms energy: -93.815153 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 0.970 (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: 4 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -263.677829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.677829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.868060 (E_RNA) where: Base-Base interactions energy: -187.424 where: short stacking energy: -66.605 Base-Backbone interact. energy: -0.078 local terms energy: -76.366313 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -15.952 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: 8 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -250.334156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.334156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.119420 (E_RNA) where: Base-Base interactions energy: -174.840 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.180 local terms energy: -76.098939 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.785 (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: 3 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -244.501428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.501428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.352805 (E_RNA) where: Base-Base interactions energy: -171.652 where: short stacking energy: -69.377 Base-Backbone interact. energy: 0.082 local terms energy: -76.782365 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 3.851 (S_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: 48 Temperature: 1.350000 Total energy: -166.233986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.233986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.223799 (E_RNA) where: Base-Base interactions energy: -114.463 where: short stacking energy: -42.569 Base-Backbone interact. energy: -0.507 local terms energy: -56.253452 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -8.355 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 4.990 (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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -332.010409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.010409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.193138 (E_RNA) where: Base-Base interactions energy: -235.455 where: short stacking energy: -91.725 Base-Backbone interact. energy: -0.556 local terms energy: -96.182472 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -19.383 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: 49 Temperature: 0.964286 Total energy: -308.241785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.241785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.435457 (E_RNA) where: Base-Base interactions energy: -221.321 where: short stacking energy: -84.305 Base-Backbone interact. energy: -1.273 local terms energy: -87.841736 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 2.194 (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: 6 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -257.429411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.429411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.251795 (E_RNA) where: Base-Base interactions energy: -175.160 where: short stacking energy: -74.513 Base-Backbone interact. energy: -0.767 local terms energy: -82.324676 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.822 (S_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: 49 Temperature: 1.092857 Total energy: -278.685341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.685341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.157586 (E_RNA) where: Base-Base interactions energy: -195.128 where: short stacking energy: -69.831 Base-Backbone interact. energy: -1.613 local terms energy: -82.416568 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -14.794 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: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -267.072118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.072118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.413134 (E_RNA) where: Base-Base interactions energy: -190.141 where: short stacking energy: -68.430 Base-Backbone interact. energy: -0.516 local terms energy: -76.756032 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -16.873 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: 3 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -240.182780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.182780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.062953 (E_RNA) where: Base-Base interactions energy: -174.709 where: short stacking energy: -71.362 Base-Backbone interact. energy: 1.002 local terms energy: -68.355767 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -225.780566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.780566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.590396 (E_RNA) where: Base-Base interactions energy: -162.760 where: short stacking energy: -57.457 Base-Backbone interact. energy: -0.562 local terms energy: -63.267843 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -8.123 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -13.654 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: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -168.732422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.732422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.679249 (E_RNA) where: Base-Base interactions energy: -129.823 where: short stacking energy: -46.690 Base-Backbone interact. energy: -0.300 local terms energy: -41.556391 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -10.439 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -3.126 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -313.325513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.325513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.975563 (E_RNA) where: Base-Base interactions energy: -219.102 where: short stacking energy: -86.129 Base-Backbone interact. energy: 0.467 local terms energy: -95.340666 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -320.797542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.797542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.163953 (E_RNA) where: Base-Base interactions energy: -229.675 where: short stacking energy: -89.084 Base-Backbone interact. energy: -1.073 local terms energy: -90.415541 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -17.847 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -286.327679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.327679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.594750 (E_RNA) where: Base-Base interactions energy: -199.761 where: short stacking energy: -70.625 Base-Backbone interact. energy: -0.819 local terms energy: -86.013988 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -16.866 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: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -258.323150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.323150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.132112 (E_RNA) where: Base-Base interactions energy: -187.633 where: short stacking energy: -65.894 Base-Backbone interact. energy: -0.886 local terms energy: -71.612968 where: bonds (distance) C4'-P energy: -9.829 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 1.809 (S_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: 50 Temperature: 1.157143 Total energy: -271.663563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.663563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.903016 (E_RNA) where: Base-Base interactions energy: -187.308 where: short stacking energy: -70.516 Base-Backbone interact. energy: -0.980 local terms energy: -84.615512 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 1.239 (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: 50 Temperature: 1.221429 Total energy: -234.695357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.695357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.002342 (E_RNA) where: Base-Base interactions energy: -149.922 where: short stacking energy: -49.818 Base-Backbone interact. energy: -0.518 local terms energy: -86.562507 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -15.372 Dist. restrs. and SS energy: 2.307 (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: 50 Temperature: 1.285714 Total energy: -216.415845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.415845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.612998 (E_RNA) where: Base-Base interactions energy: -158.126 where: short stacking energy: -57.392 Base-Backbone interact. energy: -1.970 local terms energy: -57.516115 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 1.197 (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: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -187.072293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.072293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.564750 (E_RNA) where: Base-Base interactions energy: -117.647 where: short stacking energy: -42.942 Base-Backbone interact. energy: 0.065 local terms energy: -71.983411 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -314.299995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.299995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.797368 (E_RNA) where: Base-Base interactions energy: -219.595 where: short stacking energy: -90.103 Base-Backbone interact. energy: -0.770 local terms energy: -95.432117 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -327.206101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.206101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.389250 (E_RNA) where: Base-Base interactions energy: -234.820 where: short stacking energy: -89.300 Base-Backbone interact. energy: -0.780 local terms energy: -91.789627 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -287.342904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.342904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.983980 (E_RNA) where: Base-Base interactions energy: -198.512 where: short stacking energy: -82.167 Base-Backbone interact. energy: -3.206 local terms energy: -86.265939 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.641 (S_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: 51 Temperature: 1.092857 Total energy: -284.997600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.997600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.405470 (E_RNA) where: Base-Base interactions energy: -207.596 where: short stacking energy: -86.340 Base-Backbone interact. energy: -0.793 local terms energy: -79.016063 where: bonds (distance) C4'-P energy: -7.877 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -267.073761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.073761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.531920 (E_RNA) where: Base-Base interactions energy: -193.168 where: short stacking energy: -74.358 Base-Backbone interact. energy: 0.879 local terms energy: -75.242457 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -16.862 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: 8 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -220.931309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.931309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.725503 (E_RNA) where: Base-Base interactions energy: -159.317 where: short stacking energy: -52.800 Base-Backbone interact. energy: -0.081 local terms energy: -62.327421 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.794 (S_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: 51 Temperature: 1.285714 Total energy: -242.756243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.756243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.111904 (E_RNA) where: Base-Base interactions energy: -177.525 where: short stacking energy: -69.112 Base-Backbone interact. energy: -1.047 local terms energy: -66.539196 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 2.356 (S_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: 51 Temperature: 1.350000 Total energy: -189.054899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.054899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.899758 (E_RNA) where: Base-Base interactions energy: -136.955 where: short stacking energy: -46.416 Base-Backbone interact. energy: -1.548 local terms energy: -52.397150 where: bonds (distance) C4'-P energy: -7.578 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 1.845 (S_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: 52 Temperature: 0.900000 Total energy: -317.888317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.888317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.941471 (E_RNA) where: Base-Base interactions energy: -228.128 where: short stacking energy: -83.793 Base-Backbone interact. energy: -1.175 local terms energy: -88.638549 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -16.318 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: 2 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -304.840805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.840805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.786914 (E_RNA) where: Base-Base interactions energy: -214.798 where: short stacking energy: -78.201 Base-Backbone interact. energy: -0.607 local terms energy: -90.382221 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.946 (S_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: 52 Temperature: 1.028571 Total energy: -305.455319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.455319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.652334 (E_RNA) where: Base-Base interactions energy: -225.065 where: short stacking energy: -79.082 Base-Backbone interact. energy: 4.043 local terms energy: -84.630481 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -18.268 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: 4 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -278.994204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.994204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.056713 (E_RNA) where: Base-Base interactions energy: -198.773 where: short stacking energy: -76.036 Base-Backbone interact. energy: 0.133 local terms energy: -80.416851 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -255.885886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.885886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.858833 (E_RNA) where: Base-Base interactions energy: -179.744 where: short stacking energy: -74.158 Base-Backbone interact. energy: 0.016 local terms energy: -77.130911 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -225.453826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.453826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.747899 (E_RNA) where: Base-Base interactions energy: -165.182 where: short stacking energy: -60.390 Base-Backbone interact. energy: -0.328 local terms energy: -61.238039 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -2.876 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 1.294 (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: 3 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -261.351610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.351610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.956370 (E_RNA) where: Base-Base interactions energy: -184.294 where: short stacking energy: -71.973 Base-Backbone interact. energy: -0.280 local terms energy: -78.382810 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -22.468 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -189.194921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.194921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.479160 (E_RNA) where: Base-Base interactions energy: -136.218 where: short stacking energy: -50.211 Base-Backbone interact. energy: 1.875 local terms energy: -56.136016 where: bonds (distance) C4'-P energy: -9.488 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -2.702 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: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -309.857450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.857450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.914735 (E_RNA) where: Base-Base interactions energy: -217.943 where: short stacking energy: -76.980 Base-Backbone interact. energy: -0.830 local terms energy: -91.141519 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -299.522910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.522910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.562101 (E_RNA) where: Base-Base interactions energy: -207.679 where: short stacking energy: -75.426 Base-Backbone interact. energy: -0.808 local terms energy: -91.075558 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -20.829 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: 2 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -298.644073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.644073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.696796 (E_RNA) where: Base-Base interactions energy: -218.225 where: short stacking energy: -87.736 Base-Backbone interact. energy: -0.684 local terms energy: -80.787981 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 1.053 (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: 6 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -263.661763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.661763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.304814 (E_RNA) where: Base-Base interactions energy: -186.053 where: short stacking energy: -80.370 Base-Backbone interact. energy: 1.018 local terms energy: -79.270018 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -278.654031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.654031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.085458 (E_RNA) where: Base-Base interactions energy: -190.974 where: short stacking energy: -72.754 Base-Backbone interact. energy: 0.446 local terms energy: -88.557225 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -17.246 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: 3 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -255.037150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.037150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.927063 (E_RNA) where: Base-Base interactions energy: -178.166 where: short stacking energy: -70.378 Base-Backbone interact. energy: 0.815 local terms energy: -82.575760 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -217.093615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.093615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.234617 (E_RNA) where: Base-Base interactions energy: -154.927 where: short stacking energy: -54.297 Base-Backbone interact. energy: -1.144 local terms energy: -63.164213 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 2.141 (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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -195.100578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.100578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.316803 (E_RNA) where: Base-Base interactions energy: -132.345 where: short stacking energy: -45.261 Base-Backbone interact. energy: -0.256 local terms energy: -63.715751 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -11.343 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 1.216 (S_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: 54 Temperature: 0.900000 Total energy: -303.769789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.769789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.843867 (E_RNA) where: Base-Base interactions energy: -207.853 where: short stacking energy: -74.426 Base-Backbone interact. energy: -0.275 local terms energy: -95.715521 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -18.531 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: 54 Temperature: 0.964286 Total energy: -304.332223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.332223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.374025 (E_RNA) where: Base-Base interactions energy: -221.235 where: short stacking energy: -76.734 Base-Backbone interact. energy: -0.051 local terms energy: -83.087558 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -13.956 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: 54 Temperature: 1.028571 Total energy: -261.721822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.721822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.311594 (E_RNA) where: Base-Base interactions energy: -179.078 where: short stacking energy: -72.228 Base-Backbone interact. energy: -0.146 local terms energy: -83.087540 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -290.209336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.209336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.061313 (E_RNA) where: Base-Base interactions energy: -209.666 where: short stacking energy: -83.541 Base-Backbone interact. energy: 0.025 local terms energy: -81.420645 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -267.679736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.679736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.080151 (E_RNA) where: Base-Base interactions energy: -192.120 where: short stacking energy: -70.476 Base-Backbone interact. energy: -0.296 local terms energy: -77.664501 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 2.400 (S_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: 54 Temperature: 1.221429 Total energy: -269.688749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.688749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.372472 (E_RNA) where: Base-Base interactions energy: -197.423 where: short stacking energy: -85.818 Base-Backbone interact. energy: -0.144 local terms energy: -72.806114 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -0.888 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -233.248609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.248609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.669954 (E_RNA) where: Base-Base interactions energy: -156.276 where: short stacking energy: -50.684 Base-Backbone interact. energy: -0.622 local terms energy: -77.771848 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -162.603863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.603863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.388088 (E_RNA) where: Base-Base interactions energy: -114.516 where: short stacking energy: -52.907 Base-Backbone interact. energy: -1.647 local terms energy: -50.225606 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -8.897 Dist. restrs. and SS energy: 3.784 (S_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: 55 Temperature: 0.900000 Total energy: -316.435604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.435604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.449504 (E_RNA) where: Base-Base interactions energy: -225.673 where: short stacking energy: -88.875 Base-Backbone interact. energy: -0.361 local terms energy: -90.415871 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -20.739 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: 55 Temperature: 0.964286 Total energy: -303.660467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.660467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.848006 (E_RNA) where: Base-Base interactions energy: -209.382 where: short stacking energy: -75.727 Base-Backbone interact. energy: -0.539 local terms energy: -93.927147 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -16.422 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: 6 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -265.566755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.566755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.004460 (E_RNA) where: Base-Base interactions energy: -175.806 where: short stacking energy: -73.709 Base-Backbone interact. energy: 0.527 local terms energy: -90.725871 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -14.398 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: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -294.204390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.204390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.123059 (E_RNA) where: Base-Base interactions energy: -210.106 where: short stacking energy: -83.364 Base-Backbone interact. energy: -1.836 local terms energy: -83.180717 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -22.468 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: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -258.118584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.118584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.778238 (E_RNA) where: Base-Base interactions energy: -183.153 where: short stacking energy: -73.408 Base-Backbone interact. energy: -0.724 local terms energy: -78.900687 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 4.660 (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: 8 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -240.014490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.014490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.870083 (E_RNA) where: Base-Base interactions energy: -159.809 where: short stacking energy: -62.535 Base-Backbone interact. energy: -1.177 local terms energy: -79.884535 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.856 (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: 4 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -243.657824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.657824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.847707 (E_RNA) where: Base-Base interactions energy: -177.908 where: short stacking energy: -68.621 Base-Backbone interact. energy: -1.429 local terms energy: -65.510722 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -13.731 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -187.770391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.770391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.511600 (E_RNA) where: Base-Base interactions energy: -133.041 where: short stacking energy: -50.836 Base-Backbone interact. energy: 0.285 local terms energy: -60.755798 where: bonds (distance) C4'-P energy: -7.715 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -8.831 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: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -316.923236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.923236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.923236 (E_RNA) where: Base-Base interactions energy: -224.288 where: short stacking energy: -88.961 Base-Backbone interact. energy: -0.399 local terms energy: -92.236598 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -321.635579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.635579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.123952 (E_RNA) where: Base-Base interactions energy: -222.576 where: short stacking energy: -93.294 Base-Backbone interact. energy: -0.504 local terms energy: -99.044037 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -20.600 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: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -303.607614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.607614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.539231 (E_RNA) where: Base-Base interactions energy: -222.172 where: short stacking energy: -83.641 Base-Backbone interact. energy: -0.221 local terms energy: -82.146119 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.932 (S_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: 56 Temperature: 1.092857 Total energy: -266.369088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.369088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.858327 (E_RNA) where: Base-Base interactions energy: -185.241 where: short stacking energy: -83.717 Base-Backbone interact. energy: -0.167 local terms energy: -81.450458 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -255.525406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.525406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.367409 (E_RNA) where: Base-Base interactions energy: -192.984 where: short stacking energy: -73.922 Base-Backbone interact. energy: -0.400 local terms energy: -64.983829 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -8.379 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -225.582541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.582541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.758482 (E_RNA) where: Base-Base interactions energy: -150.143 where: short stacking energy: -63.567 Base-Backbone interact. energy: -0.290 local terms energy: -77.325611 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -11.612 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: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -230.204759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.204759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.653216 (E_RNA) where: Base-Base interactions energy: -160.859 where: short stacking energy: -63.625 Base-Backbone interact. energy: -0.270 local terms energy: -69.523943 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -185.281813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.281813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.756163 (E_RNA) where: Base-Base interactions energy: -120.993 where: short stacking energy: -47.618 Base-Backbone interact. energy: -0.093 local terms energy: -66.670439 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -8.826 Dist. restrs. and SS energy: 2.474 (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: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -324.922842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.922842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.179757 (E_RNA) where: Base-Base interactions energy: -233.731 where: short stacking energy: -87.480 Base-Backbone interact. energy: -0.078 local terms energy: -91.371091 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -21.992 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: 5 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -318.647967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.647967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.741559 (E_RNA) where: Base-Base interactions energy: -222.456 where: short stacking energy: -92.886 Base-Backbone interact. energy: -0.692 local terms energy: -95.593406 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -20.312 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: 2 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -294.592902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.592902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.858978 (E_RNA) where: Base-Base interactions energy: -203.272 where: short stacking energy: -83.009 Base-Backbone interact. energy: -0.611 local terms energy: -91.976199 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -24.662 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: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -274.403092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.403092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.932355 (E_RNA) where: Base-Base interactions energy: -193.068 where: short stacking energy: -70.344 Base-Backbone interact. energy: 0.113 local terms energy: -83.977987 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. 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: -250.985432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.985432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.015156 (E_RNA) where: Base-Base interactions energy: -174.553 where: short stacking energy: -62.183 Base-Backbone interact. energy: 0.864 local terms energy: -78.325836 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -11.117 Dist. restrs. and SS energy: 1.030 (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: 4 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -265.929970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.929970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.169294 (E_RNA) where: Base-Base interactions energy: -191.190 where: short stacking energy: -65.030 Base-Backbone interact. energy: -0.234 local terms energy: -74.745857 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -11.624 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: 8 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -230.232834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.232834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.022037 (E_RNA) where: Base-Base interactions energy: -149.937 where: short stacking energy: -62.613 Base-Backbone interact. energy: -0.286 local terms energy: -80.798704 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.789 (S_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: 57 Temperature: 1.350000 Total energy: -199.724707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.724707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.138578 (E_RNA) where: Base-Base interactions energy: -134.286 where: short stacking energy: -50.818 Base-Backbone interact. energy: 0.604 local terms energy: -68.456482 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 2.414 (S_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: -321.971501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.971501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.172008 (E_RNA) where: Base-Base interactions energy: -232.078 where: short stacking energy: -94.823 Base-Backbone interact. energy: -0.672 local terms energy: -89.421756 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -317.424948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.424948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.614941 (E_RNA) where: Base-Base interactions energy: -223.816 where: short stacking energy: -89.931 Base-Backbone interact. energy: -0.078 local terms energy: -93.720040 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -295.785318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.785318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.949543 (E_RNA) where: Base-Base interactions energy: -216.997 where: short stacking energy: -90.016 Base-Backbone interact. energy: -0.604 local terms energy: -79.348030 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 1.164 (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: 3 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -268.369902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.369902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.331156 (E_RNA) where: Base-Base interactions energy: -195.372 where: short stacking energy: -66.130 Base-Backbone interact. energy: 0.636 local terms energy: -75.595046 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -256.439783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.439783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.440831 (E_RNA) where: Base-Base interactions energy: -171.174 where: short stacking energy: -68.899 Base-Backbone interact. energy: -0.066 local terms energy: -86.200772 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -263.341861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.341861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.659356 (E_RNA) where: Base-Base interactions energy: -188.030 where: short stacking energy: -72.022 Base-Backbone interact. energy: -0.203 local terms energy: -75.425628 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -210.807657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.807657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.212611 (E_RNA) where: Base-Base interactions energy: -148.188 where: short stacking energy: -49.172 Base-Backbone interact. energy: -0.113 local terms energy: -64.911087 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -3.009 Dist. restrs. and SS energy: 2.405 (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: 58 Temperature: 1.350000 Total energy: -201.008240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.008240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.828416 (E_RNA) where: Base-Base interactions energy: -140.346 where: short stacking energy: -56.136 Base-Backbone interact. energy: -1.305 local terms energy: -62.177093 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -9.017 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 2.820 (S_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: -321.796178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.796178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.906186 (E_RNA) where: Base-Base interactions energy: -227.506 where: short stacking energy: -94.720 Base-Backbone interact. energy: 0.486 local terms energy: -94.886636 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -20.843 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: 2 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -302.528444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.528444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.321231 (E_RNA) where: Base-Base interactions energy: -213.506 where: short stacking energy: -76.263 Base-Backbone interact. energy: -0.832 local terms energy: -88.983068 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.793 (S_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: 59 Temperature: 1.028571 Total energy: -311.638477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.638477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.728944 (E_RNA) where: Base-Base interactions energy: -227.581 where: short stacking energy: -91.628 Base-Backbone interact. energy: -0.248 local terms energy: -83.900607 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -23.917 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: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -274.233236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.233236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.547442 (E_RNA) where: Base-Base interactions energy: -193.760 where: short stacking energy: -72.482 Base-Backbone interact. energy: -0.112 local terms energy: -80.675421 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -13.973 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: 3 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -264.854802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.854802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.804466 (E_RNA) where: Base-Base interactions energy: -189.000 where: short stacking energy: -67.852 Base-Backbone interact. energy: 0.039 local terms energy: -78.843465 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -187.408344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.408344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.877142 (E_RNA) where: Base-Base interactions energy: -116.154 where: short stacking energy: -39.157 Base-Backbone interact. energy: -0.682 local terms energy: -72.041219 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -228.102194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.102194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.643683 (E_RNA) where: Base-Base interactions energy: -156.213 where: short stacking energy: -60.133 Base-Backbone interact. energy: 0.116 local terms energy: -72.547137 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -206.773755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.773755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.215513 (E_RNA) where: Base-Base interactions energy: -135.387 where: short stacking energy: -44.345 Base-Backbone interact. energy: 1.005 local terms energy: -72.833762 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -9.136 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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -320.086223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.086223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.279286 (E_RNA) where: Base-Base interactions energy: -230.282 where: short stacking energy: -88.950 Base-Backbone interact. energy: -0.568 local terms energy: -89.428990 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -302.770889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.770889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.932111 (E_RNA) where: Base-Base interactions energy: -218.382 where: short stacking energy: -86.949 Base-Backbone interact. energy: -1.298 local terms energy: -84.252020 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -20.080 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -308.908640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.908640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.925488 (E_RNA) where: Base-Base interactions energy: -222.170 where: short stacking energy: -90.719 Base-Backbone interact. energy: -0.246 local terms energy: -86.509900 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -22.899 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: 4 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -270.639509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.639509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.699891 (E_RNA) where: Base-Base interactions energy: -191.020 where: short stacking energy: -73.957 Base-Backbone interact. energy: 0.568 local terms energy: -80.247449 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -16.817 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: 3 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -256.802249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.802249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.475088 (E_RNA) where: Base-Base interactions energy: -185.325 where: short stacking energy: -69.547 Base-Backbone interact. energy: -0.151 local terms energy: -75.998660 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -219.958228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.958228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.596097 (E_RNA) where: Base-Base interactions energy: -146.799 where: short stacking energy: -65.703 Base-Backbone interact. energy: -0.256 local terms energy: -74.541359 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -11.690 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: 8 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -204.771769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.771769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.085546 (E_RNA) where: Base-Base interactions energy: -142.710 where: short stacking energy: -50.228 Base-Backbone interact. energy: -1.151 local terms energy: -63.224502 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -3.207 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 2.314 (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: 60 Temperature: 1.350000 Total energy: -220.641410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.641410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.120663 (E_RNA) where: Base-Base interactions energy: -156.780 where: short stacking energy: -62.423 Base-Backbone interact. energy: -0.102 local terms energy: -64.238185 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -15.495 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: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -330.639215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.639215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.680421 (E_RNA) where: Base-Base interactions energy: -242.093 where: short stacking energy: -102.441 Base-Backbone interact. energy: -1.285 local terms energy: -87.302227 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -21.494 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: 7 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -316.250153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.250153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.282951 (E_RNA) where: Base-Base interactions energy: -221.955 where: short stacking energy: -87.288 Base-Backbone interact. energy: 0.514 local terms energy: -94.842504 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -288.517202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.517202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.236894 (E_RNA) where: Base-Base interactions energy: -199.952 where: short stacking energy: -84.587 Base-Backbone interact. energy: -0.288 local terms energy: -90.996830 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 2.720 (S_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: 61 Temperature: 1.092857 Total energy: -274.200890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.200890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.837175 (E_RNA) where: Base-Base interactions energy: -198.772 where: short stacking energy: -76.165 Base-Backbone interact. energy: -1.144 local terms energy: -74.920341 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -248.685946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.685946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.449777 (E_RNA) where: Base-Base interactions energy: -176.497 where: short stacking energy: -62.470 Base-Backbone interact. energy: -0.070 local terms energy: -78.882900 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -225.510474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.510474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.495599 (E_RNA) where: Base-Base interactions energy: -157.377 where: short stacking energy: -55.162 Base-Backbone interact. energy: -1.346 local terms energy: -69.772659 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -9.519 Dist. restrs. and SS energy: 2.985 (S_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: 61 Temperature: 1.285714 Total energy: -217.677227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.677227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.072733 (E_RNA) where: Base-Base interactions energy: -154.046 where: short stacking energy: -67.154 Base-Backbone interact. energy: -0.305 local terms energy: -64.721846 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -8.712 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -242.053166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.053166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.205362 (E_RNA) where: Base-Base interactions energy: -165.589 where: short stacking energy: -62.954 Base-Backbone interact. energy: -0.115 local terms energy: -76.500731 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -13.166 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: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -329.034544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.034544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.172518 (E_RNA) where: Base-Base interactions energy: -232.137 where: short stacking energy: -96.957 Base-Backbone interact. energy: -0.646 local terms energy: -96.389176 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -19.227 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: 7 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -309.885638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.885638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.978714 (E_RNA) where: Base-Base interactions energy: -221.504 where: short stacking energy: -86.332 Base-Backbone interact. energy: -0.045 local terms energy: -88.430233 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -21.676 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: 4 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -275.397847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.397847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.506774 (E_RNA) where: Base-Base interactions energy: -191.477 where: short stacking energy: -66.656 Base-Backbone interact. energy: -0.606 local terms energy: -83.423595 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -14.075 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: 2 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -279.022699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.022699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.417012 (E_RNA) where: Base-Base interactions energy: -197.698 where: short stacking energy: -79.377 Base-Backbone interact. energy: -0.341 local terms energy: -82.378729 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -220.119305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.119305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.569087 (E_RNA) where: Base-Base interactions energy: -156.042 where: short stacking energy: -56.333 Base-Backbone interact. energy: 0.328 local terms energy: -69.854718 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -259.330010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.330010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.358918 (E_RNA) where: Base-Base interactions energy: -183.042 where: short stacking energy: -62.133 Base-Backbone interact. energy: -0.281 local terms energy: -78.035714 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -241.150129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.150129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.050709 (E_RNA) where: Base-Base interactions energy: -162.057 where: short stacking energy: -64.679 Base-Backbone interact. energy: -0.140 local terms energy: -79.854476 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -13.267 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: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -200.701621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.701621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.131919 (E_RNA) where: Base-Base interactions energy: -136.341 where: short stacking energy: -52.971 Base-Backbone interact. energy: -0.222 local terms energy: -65.569173 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 1.430 (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: 63 Temperature: 0.900000 Total energy: -323.547716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.547716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.554333 (E_RNA) where: Base-Base interactions energy: -231.319 where: short stacking energy: -99.426 Base-Backbone interact. energy: -0.253 local terms energy: -91.981611 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -21.010 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: 63 Temperature: 0.964286 Total energy: -283.672148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.672148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.748631 (E_RNA) where: Base-Base interactions energy: -205.526 where: short stacking energy: -70.463 Base-Backbone interact. energy: -1.062 local terms energy: -77.161483 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -12.370 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: 7 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -308.777686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.777686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.793131 (E_RNA) where: Base-Base interactions energy: -212.599 where: short stacking energy: -76.196 Base-Backbone interact. energy: -0.608 local terms energy: -95.586333 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -19.415 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: 2 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -275.248779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.248779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.176611 (E_RNA) where: Base-Base interactions energy: -189.578 where: short stacking energy: -76.817 Base-Backbone interact. energy: -0.545 local terms energy: -90.052782 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -220.262699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.262699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.647648 (E_RNA) where: Base-Base interactions energy: -153.533 where: short stacking energy: -59.186 Base-Backbone interact. energy: -0.500 local terms energy: -68.614824 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 2.385 (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: 3 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -259.361055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.361055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.845714 (E_RNA) where: Base-Base interactions energy: -185.601 where: short stacking energy: -59.740 Base-Backbone interact. energy: -0.216 local terms energy: -78.028835 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -10.560 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -256.160967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.160967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.526074 (E_RNA) where: Base-Base interactions energy: -185.849 where: short stacking energy: -75.812 Base-Backbone interact. energy: -0.315 local terms energy: -70.362387 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -12.119 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: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -223.604684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.604684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.282497 (E_RNA) where: Base-Base interactions energy: -163.113 where: short stacking energy: -62.919 Base-Backbone interact. energy: -0.651 local terms energy: -60.518366 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -299.912117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.912117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.058573 (E_RNA) where: Base-Base interactions energy: -211.285 where: short stacking energy: -77.146 Base-Backbone interact. energy: -0.217 local terms energy: -88.555942 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -301.997050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.997050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.051039 (E_RNA) where: Base-Base interactions energy: -216.295 where: short stacking energy: -81.380 Base-Backbone interact. energy: -0.430 local terms energy: -85.326066 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -20.232 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: 2 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -255.664462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.664462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.886609 (E_RNA) where: Base-Base interactions energy: -175.885 where: short stacking energy: -69.789 Base-Backbone interact. energy: -0.484 local terms energy: -81.516706 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 2.222 (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: 7 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -287.076761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.076761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.102986 (E_RNA) where: Base-Base interactions energy: -210.115 where: short stacking energy: -81.540 Base-Backbone interact. energy: 0.081 local terms energy: -77.068956 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -5.754 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -253.153483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.153483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.272149 (E_RNA) where: Base-Base interactions energy: -184.585 where: short stacking energy: -68.091 Base-Backbone interact. energy: 1.284 local terms energy: -71.971396 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -8.615 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -233.015023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.015023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.063836 (E_RNA) where: Base-Base interactions energy: -158.035 where: short stacking energy: -52.220 Base-Backbone interact. energy: -1.105 local terms energy: -74.923533 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 1.049 (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: 64 Temperature: 1.285714 Total energy: -256.969561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.969561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.046991 (E_RNA) where: Base-Base interactions energy: -196.662 where: short stacking energy: -78.168 Base-Backbone interact. energy: -0.305 local terms energy: -60.080027 where: bonds (distance) C4'-P energy: -0.264 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -218.222815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.222815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.996073 (E_RNA) where: Base-Base interactions energy: -156.444 where: short stacking energy: -62.591 Base-Backbone interact. energy: 0.662 local terms energy: -63.213750 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 0.773 (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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -293.218206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.218206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.373974 (E_RNA) where: Base-Base interactions energy: -211.564 where: short stacking energy: -80.793 Base-Backbone interact. energy: -0.367 local terms energy: -81.442650 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -314.571685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.571685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.715514 (E_RNA) where: Base-Base interactions energy: -223.372 where: short stacking energy: -81.887 Base-Backbone interact. energy: -0.198 local terms energy: -91.146196 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -22.504 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: 2 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -279.873168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.873168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.200086 (E_RNA) where: Base-Base interactions energy: -191.740 where: short stacking energy: -65.079 Base-Backbone interact. energy: 1.168 local terms energy: -92.627851 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -279.983149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.983149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.122125 (E_RNA) where: Base-Base interactions energy: -205.707 where: short stacking energy: -85.916 Base-Backbone interact. energy: -0.557 local terms energy: -75.857773 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -9.077 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 2.139 (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: 7 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -272.410714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.410714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.461845 (E_RNA) where: Base-Base interactions energy: -188.172 where: short stacking energy: -77.502 Base-Backbone interact. energy: -0.275 local terms energy: -84.014944 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -20.300 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: 6 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -248.509646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.509646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.635155 (E_RNA) where: Base-Base interactions energy: -180.978 where: short stacking energy: -65.852 Base-Backbone interact. energy: 0.337 local terms energy: -67.993517 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -12.648 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: 8 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -215.363945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.363945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.903727 (E_RNA) where: Base-Base interactions energy: -167.622 where: short stacking energy: -56.410 Base-Backbone interact. energy: 1.281 local terms energy: -50.562715 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -10.051 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 1.540 (S_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: 65 Temperature: 1.350000 Total energy: -212.676997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.676997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.723962 (E_RNA) where: Base-Base interactions energy: -146.465 where: short stacking energy: -56.029 Base-Backbone interact. energy: 1.384 local terms energy: -68.643163 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -313.905432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.905432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.962652 (E_RNA) where: Base-Base interactions energy: -217.849 where: short stacking energy: -88.605 Base-Backbone interact. energy: -1.773 local terms energy: -94.340684 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -21.927 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: 66 Temperature: 0.964286 Total energy: -284.283931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.283931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.649628 (E_RNA) where: Base-Base interactions energy: -196.922 where: short stacking energy: -77.047 Base-Backbone interact. energy: -0.420 local terms energy: -87.307078 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -281.643758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.643758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.902145 (E_RNA) where: Base-Base interactions energy: -203.575 where: short stacking energy: -77.379 Base-Backbone interact. energy: -0.223 local terms energy: -80.104880 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 2.258 (S_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: 66 Temperature: 1.092857 Total energy: -284.602722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.602722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.901067 (E_RNA) where: Base-Base interactions energy: -202.639 where: short stacking energy: -79.352 Base-Backbone interact. energy: 1.046 local terms energy: -85.308183 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -19.471 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -268.533449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.533449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.534032 (E_RNA) where: Base-Base interactions energy: -189.651 where: short stacking energy: -72.723 Base-Backbone interact. energy: -0.292 local terms energy: -78.590707 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -15.351 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: 66 Temperature: 1.221429 Total energy: -256.833881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.833881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.833881 (E_RNA) where: Base-Base interactions energy: -185.050 where: short stacking energy: -74.537 Base-Backbone interact. energy: -1.557 local terms energy: -70.226743 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -14.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -213.627071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.627071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.663469 (E_RNA) where: Base-Base interactions energy: -164.341 where: short stacking energy: -56.369 Base-Backbone interact. energy: -0.430 local terms energy: -49.892429 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -10.671 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 1.036 (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: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -213.405509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.405509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.203023 (E_RNA) where: Base-Base interactions energy: -136.144 where: short stacking energy: -58.031 Base-Backbone interact. energy: -0.190 local terms energy: -78.869160 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 1.798 (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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -317.632072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.632072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.710437 (E_RNA) where: Base-Base interactions energy: -227.625 where: short stacking energy: -91.469 Base-Backbone interact. energy: -0.346 local terms energy: -89.739568 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -20.488 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: 4 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -295.251591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.251591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.428703 (E_RNA) where: Base-Base interactions energy: -219.120 where: short stacking energy: -86.318 Base-Backbone interact. energy: -0.188 local terms energy: -76.120943 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -19.321 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: 67 Temperature: 1.028571 Total energy: -281.727887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.727887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.865707 (E_RNA) where: Base-Base interactions energy: -199.843 where: short stacking energy: -82.262 Base-Backbone interact. energy: -0.141 local terms energy: -84.881558 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 3.138 (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: 7 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -271.935956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.935956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.969172 (E_RNA) where: Base-Base interactions energy: -185.620 where: short stacking energy: -69.285 Base-Backbone interact. energy: -0.322 local terms energy: -86.027906 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -21.186 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: 67 Temperature: 1.157143 Total energy: -266.809699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.809699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.908507 (E_RNA) where: Base-Base interactions energy: -187.699 where: short stacking energy: -78.064 Base-Backbone interact. energy: -0.010 local terms energy: -81.199356 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 2.099 (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: 6 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -270.408693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.408693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.463887 (E_RNA) where: Base-Base interactions energy: -187.353 where: short stacking energy: -71.088 Base-Backbone interact. energy: 2.375 local terms energy: -85.486499 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -207.123235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.123235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.575412 (E_RNA) where: Base-Base interactions energy: -157.331 where: short stacking energy: -50.842 Base-Backbone interact. energy: -0.911 local terms energy: -49.333828 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -6.780 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -0.630 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: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -198.418442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.418442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.606124 (E_RNA) where: Base-Base interactions energy: -141.266 where: short stacking energy: -50.644 Base-Backbone interact. energy: 1.053 local terms energy: -59.392978 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -10.460 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -11.220 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: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -317.216919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.216919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.309359 (E_RNA) where: Base-Base interactions energy: -228.256 where: short stacking energy: -86.432 Base-Backbone interact. energy: -0.699 local terms energy: -88.353843 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -20.505 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: 4 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -308.973985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.973985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.013681 (E_RNA) where: Base-Base interactions energy: -227.514 where: short stacking energy: -91.382 Base-Backbone interact. energy: -0.661 local terms energy: -80.838176 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -18.811 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: 68 Temperature: 1.028571 Total energy: -268.819154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.819154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.344463 (E_RNA) where: Base-Base interactions energy: -189.679 where: short stacking energy: -75.464 Base-Backbone interact. energy: -0.573 local terms energy: -83.092137 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 4.525 (S_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: 68 Temperature: 1.092857 Total energy: -261.155549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.155549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.405418 (E_RNA) where: Base-Base interactions energy: -171.701 where: short stacking energy: -64.310 Base-Backbone interact. energy: -0.277 local terms energy: -89.427496 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -262.715029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.715029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.715029 (E_RNA) where: Base-Base interactions energy: -179.451 where: short stacking energy: -76.861 Base-Backbone interact. energy: -0.268 local terms energy: -82.995119 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -243.593591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.593591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.685427 (E_RNA) where: Base-Base interactions energy: -162.318 where: short stacking energy: -62.306 Base-Backbone interact. energy: -0.132 local terms energy: -85.235795 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 4.092 (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: 8 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -205.818058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.818058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.529705 (E_RNA) where: Base-Base interactions energy: -154.139 where: short stacking energy: -49.443 Base-Backbone interact. energy: -0.072 local terms energy: -52.318889 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -191.400972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.400972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.862319 (E_RNA) where: Base-Base interactions energy: -135.225 where: short stacking energy: -47.341 Base-Backbone interact. energy: -0.324 local terms energy: -57.312787 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -4.244 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 1.461 (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: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -320.973089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.973089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.204884 (E_RNA) where: Base-Base interactions energy: -232.986 where: short stacking energy: -85.556 Base-Backbone interact. energy: -0.151 local terms energy: -88.067843 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -299.926315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.926315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.342197 (E_RNA) where: Base-Base interactions energy: -212.115 where: short stacking energy: -86.728 Base-Backbone interact. energy: -0.430 local terms energy: -87.796507 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -19.817 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: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -271.336925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.336925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.560011 (E_RNA) where: Base-Base interactions energy: -199.701 where: short stacking energy: -78.530 Base-Backbone interact. energy: -0.162 local terms energy: -75.697239 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -15.681 Dist. restrs. and SS energy: 4.223 (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: 69 Temperature: 1.092857 Total energy: -285.149502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.149502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.423639 (E_RNA) where: Base-Base interactions energy: -196.542 where: short stacking energy: -88.025 Base-Backbone interact. energy: -1.368 local terms energy: -87.514174 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -18.577 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: 7 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -261.352736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.352736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.533754 (E_RNA) where: Base-Base interactions energy: -178.678 where: short stacking energy: -71.678 Base-Backbone interact. energy: -0.598 local terms energy: -82.258522 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -17.645 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: 8 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -196.778027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.778027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.030105 (E_RNA) where: Base-Base interactions energy: -142.099 where: short stacking energy: -54.993 Base-Backbone interact. energy: -0.940 local terms energy: -54.991062 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -5.467 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -237.562769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.562769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.613161 (E_RNA) where: Base-Base interactions energy: -157.058 where: short stacking energy: -67.416 Base-Backbone interact. energy: -0.659 local terms energy: -81.896162 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 2.050 (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: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -181.926297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.926297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.164500 (E_RNA) where: Base-Base interactions energy: -123.868 where: short stacking energy: -41.019 Base-Backbone interact. energy: 0.705 local terms energy: -62.001463 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -308.743809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.743809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.920570 (E_RNA) where: Base-Base interactions energy: -232.280 where: short stacking energy: -86.358 Base-Backbone interact. energy: -0.241 local terms energy: -76.400252 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -18.989 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: 5 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -318.126174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.126174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.248563 (E_RNA) where: Base-Base interactions energy: -222.198 where: short stacking energy: -89.058 Base-Backbone interact. energy: -0.306 local terms energy: -95.744257 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -281.399673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.399673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.304532 (E_RNA) where: Base-Base interactions energy: -197.797 where: short stacking energy: -82.810 Base-Backbone interact. energy: -0.882 local terms energy: -86.625354 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 3.905 (S_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: 70 Temperature: 1.092857 Total energy: -271.379375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.379375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.620922 (E_RNA) where: Base-Base interactions energy: -191.867 where: short stacking energy: -80.943 Base-Backbone interact. energy: 0.007 local terms energy: -79.760968 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -13.905 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: 7 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -271.262149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.262149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.421984 (E_RNA) where: Base-Base interactions energy: -184.167 where: short stacking energy: -66.976 Base-Backbone interact. energy: -0.409 local terms energy: -86.846256 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -18.933 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: 8 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -216.445546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.445546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.921300 (E_RNA) where: Base-Base interactions energy: -151.567 where: short stacking energy: -53.904 Base-Backbone interact. energy: 0.176 local terms energy: -65.530583 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -224.842105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.842105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.981119 (E_RNA) where: Base-Base interactions energy: -148.410 where: short stacking energy: -58.035 Base-Backbone interact. energy: -1.599 local terms energy: -77.972278 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -9.564 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -217.019749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.019749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.995000 (E_RNA) where: Base-Base interactions energy: -157.554 where: short stacking energy: -41.261 Base-Backbone interact. energy: 1.022 local terms energy: -61.462364 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -306.177504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.177504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.253358 (E_RNA) where: Base-Base interactions energy: -221.247 where: short stacking energy: -88.263 Base-Backbone interact. energy: -0.789 local terms energy: -84.217247 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -20.990 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: 5 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -308.589334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.589334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.692177 (E_RNA) where: Base-Base interactions energy: -220.123 where: short stacking energy: -90.250 Base-Backbone interact. energy: -0.205 local terms energy: -88.364092 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -273.760412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.760412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.342424 (E_RNA) where: Base-Base interactions energy: -202.904 where: short stacking energy: -80.185 Base-Backbone interact. energy: -0.180 local terms energy: -74.258870 where: bonds (distance) C4'-P energy: -9.087 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 3.582 (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: 7 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -284.681272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.681272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.001725 (E_RNA) where: Base-Base interactions energy: -195.939 where: short stacking energy: -77.220 Base-Backbone interact. energy: -0.060 local terms energy: -89.002255 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -19.466 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: 6 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -266.494975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.494975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.706080 (E_RNA) where: Base-Base interactions energy: -186.981 where: short stacking energy: -75.128 Base-Backbone interact. energy: -0.513 local terms energy: -79.212553 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -10.407 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: 2 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -234.274437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.274437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.429747 (E_RNA) where: Base-Base interactions energy: -160.412 where: short stacking energy: -69.184 Base-Backbone interact. energy: -0.176 local terms energy: -77.841413 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -194.323996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.323996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.358098 (E_RNA) where: Base-Base interactions energy: -134.501 where: short stacking energy: -43.893 Base-Backbone interact. energy: -0.415 local terms energy: -60.441568 where: bonds (distance) C4'-P energy: -4.471 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -213.426059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.426059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.931657 (E_RNA) where: Base-Base interactions energy: -143.554 where: short stacking energy: -48.293 Base-Backbone interact. energy: -0.544 local terms energy: -69.834175 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -319.143342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.143342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.191571 (E_RNA) where: Base-Base interactions energy: -227.522 where: short stacking energy: -87.919 Base-Backbone interact. energy: 0.291 local terms energy: -91.961036 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -22.378 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: 4 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -282.260840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.260840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.478590 (E_RNA) where: Base-Base interactions energy: -202.956 where: short stacking energy: -73.156 Base-Backbone interact. energy: 0.332 local terms energy: -79.854280 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -12.428 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: 7 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -294.563782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.563782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.934291 (E_RNA) where: Base-Base interactions energy: -204.781 where: short stacking energy: -79.887 Base-Backbone interact. energy: -0.009 local terms energy: -90.143452 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -21.122 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -263.413098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.413098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.239989 (E_RNA) where: Base-Base interactions energy: -194.111 where: short stacking energy: -77.656 Base-Backbone interact. energy: 1.648 local terms energy: -74.776661 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -2.978 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. 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: -242.084311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.084311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.222786 (E_RNA) where: Base-Base interactions energy: -178.944 where: short stacking energy: -69.367 Base-Backbone interact. energy: 1.393 local terms energy: -64.670938 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -216.421944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.421944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.703287 (E_RNA) where: Base-Base interactions energy: -153.332 where: short stacking energy: -55.681 Base-Backbone interact. energy: -0.591 local terms energy: -65.780659 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -213.648920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.648920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.017155 (E_RNA) where: Base-Base interactions energy: -155.824 where: short stacking energy: -57.621 Base-Backbone interact. energy: 1.842 local terms energy: -60.035689 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -10.939 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -206.006661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.006661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.898413 (E_RNA) where: Base-Base interactions energy: -134.392 where: short stacking energy: -49.487 Base-Backbone interact. energy: -0.038 local terms energy: -72.467994 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -9.200 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -10.426 Dist. restrs. and SS energy: 0.892 (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: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -334.686940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.686940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.689367 (E_RNA) where: Base-Base interactions energy: -239.573 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.208 local terms energy: -94.907841 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -23.872 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: 7 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -304.399642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.399642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.538512 (E_RNA) where: Base-Base interactions energy: -214.418 where: short stacking energy: -82.376 Base-Backbone interact. energy: -0.386 local terms energy: -89.734580 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -286.718421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.718421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.903706 (E_RNA) where: Base-Base interactions energy: -217.482 where: short stacking energy: -86.171 Base-Backbone interact. energy: -1.211 local terms energy: -68.209981 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -4.409 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -261.988858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.988858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.964330 (E_RNA) where: Base-Base interactions energy: -190.789 where: short stacking energy: -85.938 Base-Backbone interact. energy: -0.129 local terms energy: -78.046130 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -1.674 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. 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: -251.873212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.873212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.024052 (E_RNA) where: Base-Base interactions energy: -173.533 where: short stacking energy: -62.622 Base-Backbone interact. energy: -0.383 local terms energy: -78.108661 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -226.095591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.095591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.473994 (E_RNA) where: Base-Base interactions energy: -167.687 where: short stacking energy: -55.907 Base-Backbone interact. energy: -0.928 local terms energy: -62.859338 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -12.114 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -3.650 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -202.314871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.314871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.087624 (E_RNA) where: Base-Base interactions energy: -148.988 where: short stacking energy: -66.588 Base-Backbone interact. energy: -0.656 local terms energy: -55.444521 where: bonds (distance) C4'-P energy: -8.050 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -2.238 tors. eta vs tors. theta energy: -13.231 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -219.661993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.661993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.282680 (E_RNA) where: Base-Base interactions energy: -152.243 where: short stacking energy: -56.342 Base-Backbone interact. energy: -1.059 local terms energy: -66.980986 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -11.322 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: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -308.358723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.358723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.395566 (E_RNA) where: Base-Base interactions energy: -210.046 where: short stacking energy: -85.153 Base-Backbone interact. energy: -0.201 local terms energy: -98.148096 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -22.978 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: 5 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -319.636757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.636757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.768269 (E_RNA) where: Base-Base interactions energy: -225.447 where: short stacking energy: -90.892 Base-Backbone interact. energy: -0.357 local terms energy: -93.964516 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -263.395829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.395829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.778422 (E_RNA) where: Base-Base interactions energy: -185.523 where: short stacking energy: -77.494 Base-Backbone interact. energy: -0.704 local terms energy: -80.551051 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 3.383 (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: 3 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -246.650055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.650055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.561971 (E_RNA) where: Base-Base interactions energy: -167.797 where: short stacking energy: -74.765 Base-Backbone interact. energy: -0.108 local terms energy: -85.657450 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -249.030853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.030853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.198911 (E_RNA) where: Base-Base interactions energy: -174.492 where: short stacking energy: -68.626 Base-Backbone interact. energy: -0.103 local terms energy: -74.604584 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -228.409307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.409307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.127627 (E_RNA) where: Base-Base interactions energy: -169.484 where: short stacking energy: -63.467 Base-Backbone interact. energy: 1.663 local terms energy: -63.306195 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -3.655 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -214.607525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.607525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.362889 (E_RNA) where: Base-Base interactions energy: -153.868 where: short stacking energy: -60.988 Base-Backbone interact. energy: -0.284 local terms energy: -62.211122 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 1.755 (S_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: 74 Temperature: 1.350000 Total energy: -216.612028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.612028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.353837 (E_RNA) where: Base-Base interactions energy: -149.482 where: short stacking energy: -64.145 Base-Backbone interact. energy: 1.311 local terms energy: -69.183558 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.742 (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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -304.068237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.068237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.209023 (E_RNA) where: Base-Base interactions energy: -213.625 where: short stacking energy: -88.193 Base-Backbone interact. energy: -0.785 local terms energy: -89.798826 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -318.497229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.497229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.728376 (E_RNA) where: Base-Base interactions energy: -232.226 where: short stacking energy: -94.701 Base-Backbone interact. energy: -0.807 local terms energy: -85.695449 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -21.951 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: 4 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -256.107073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.107073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.733486 (E_RNA) where: Base-Base interactions energy: -178.860 where: short stacking energy: -75.476 Base-Backbone interact. energy: -0.171 local terms energy: -77.702043 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -15.552 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: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -260.774370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.774370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.048986 (E_RNA) where: Base-Base interactions energy: -186.097 where: short stacking energy: -68.728 Base-Backbone interact. energy: -1.211 local terms energy: -73.741447 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -10.183 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: 75 Temperature: 1.157143 Total energy: -253.556949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.556949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.383506 (E_RNA) where: Base-Base interactions energy: -174.407 where: short stacking energy: -68.530 Base-Backbone interact. energy: 0.259 local terms energy: -85.234975 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 5.827 (S_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: 75 Temperature: 1.221429 Total energy: -232.378401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.378401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.801574 (E_RNA) where: Base-Base interactions energy: -163.353 where: short stacking energy: -58.948 Base-Backbone interact. energy: 1.177 local terms energy: -76.626243 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -220.271878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.271878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.468039 (E_RNA) where: Base-Base interactions energy: -172.895 where: short stacking energy: -62.089 Base-Backbone interact. energy: -0.691 local terms energy: -46.881722 where: bonds (distance) C4'-P energy: -10.282 bonds (distance) P-C4' energy: -6.064 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -9.534 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: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -216.210571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.210571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.391233 (E_RNA) where: Base-Base interactions energy: -144.571 where: short stacking energy: -58.306 Base-Backbone interact. energy: -0.323 local terms energy: -72.497628 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 1.181 (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: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -318.778317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.778317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.848483 (E_RNA) where: Base-Base interactions energy: -231.087 where: short stacking energy: -93.984 Base-Backbone interact. energy: -1.082 local terms energy: -86.679177 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -306.694226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.694226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.755778 (E_RNA) where: Base-Base interactions energy: -214.525 where: short stacking energy: -89.011 Base-Backbone interact. energy: -0.445 local terms energy: -91.784920 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -22.473 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: 6 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -279.840943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.840943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.950442 (E_RNA) where: Base-Base interactions energy: -195.621 where: short stacking energy: -80.553 Base-Backbone interact. energy: 0.008 local terms energy: -84.337451 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -12.391 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: 76 Temperature: 1.092857 Total energy: -274.026919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.026919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.118367 (E_RNA) where: Base-Base interactions energy: -202.084 where: short stacking energy: -81.528 Base-Backbone interact. energy: -0.597 local terms energy: -74.437223 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 3.091 (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: 76 Temperature: 1.157143 Total energy: -238.760443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.760443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.609540 (E_RNA) where: Base-Base interactions energy: -164.772 where: short stacking energy: -56.043 Base-Backbone interact. energy: -0.077 local terms energy: -79.759977 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -15.315 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: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -240.946457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.946457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.856412 (E_RNA) where: Base-Base interactions energy: -160.333 where: short stacking energy: -63.626 Base-Backbone interact. energy: 0.190 local terms energy: -82.713752 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -241.503184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.503184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.364804 (E_RNA) where: Base-Base interactions energy: -171.020 where: short stacking energy: -58.138 Base-Backbone interact. energy: -0.220 local terms energy: -71.125428 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -218.333804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.333804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.524013 (E_RNA) where: Base-Base interactions energy: -170.388 where: short stacking energy: -58.833 Base-Backbone interact. energy: 0.753 local terms energy: -48.888669 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -10.468 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -9.061 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: 77 Temperature: 0.900000 Total energy: -315.268152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.268152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.332971 (E_RNA) where: Base-Base interactions energy: -220.389 where: short stacking energy: -90.460 Base-Backbone interact. energy: -0.582 local terms energy: -94.362523 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -20.070 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: 77 Temperature: 0.964286 Total energy: -306.800967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.800967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.850657 (E_RNA) where: Base-Base interactions energy: -216.018 where: short stacking energy: -91.370 Base-Backbone interact. energy: 0.018 local terms energy: -90.850544 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -20.739 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: 6 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -271.843331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.843331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.987632 (E_RNA) where: Base-Base interactions energy: -198.045 where: short stacking energy: -77.092 Base-Backbone interact. energy: 2.253 local terms energy: -76.195665 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -11.907 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: 3 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -236.961572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.961572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.928777 (E_RNA) where: Base-Base interactions energy: -165.088 where: short stacking energy: -61.065 Base-Backbone interact. energy: -0.188 local terms energy: -78.653155 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -253.289078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.289078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.196923 (E_RNA) where: Base-Base interactions energy: -176.050 where: short stacking energy: -69.084 Base-Backbone interact. energy: -0.273 local terms energy: -79.873362 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -230.242296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.242296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.028623 (E_RNA) where: Base-Base interactions energy: -162.678 where: short stacking energy: -53.200 Base-Backbone interact. energy: -0.235 local terms energy: -68.116193 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -9.334 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -11.836 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -220.905687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.905687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.078555 (E_RNA) where: Base-Base interactions energy: -155.187 where: short stacking energy: -63.481 Base-Backbone interact. energy: -0.289 local terms energy: -71.602613 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -10.636 Dist. restrs. and SS energy: 6.173 (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: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -231.552074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.552074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.774865 (E_RNA) where: Base-Base interactions energy: -158.056 where: short stacking energy: -59.473 Base-Backbone interact. energy: -0.558 local terms energy: -73.160847 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -303.198645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.198645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.343948 (E_RNA) where: Base-Base interactions energy: -216.419 where: short stacking energy: -85.539 Base-Backbone interact. energy: -0.545 local terms energy: -86.379702 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -19.510 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: 5 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -309.700282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.700282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.786019 (E_RNA) where: Base-Base interactions energy: -221.671 where: short stacking energy: -84.798 Base-Backbone interact. energy: -1.509 local terms energy: -86.605526 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -22.129 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: 6 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -277.171073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.171073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.208026 (E_RNA) where: Base-Base interactions energy: -188.788 where: short stacking energy: -77.139 Base-Backbone interact. energy: -0.905 local terms energy: -87.514866 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -242.525755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.525755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.528608 (E_RNA) where: Base-Base interactions energy: -170.500 where: short stacking energy: -77.693 Base-Backbone interact. energy: -0.236 local terms energy: -77.791835 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -14.335 Dist. restrs. and SS energy: 6.003 (S_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: 78 Temperature: 1.157143 Total energy: -245.744514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.744514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.624244 (E_RNA) where: Base-Base interactions energy: -170.943 where: short stacking energy: -66.421 Base-Backbone interact. energy: 1.557 local terms energy: -80.238110 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -236.586259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.586259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.338652 (E_RNA) where: Base-Base interactions energy: -163.813 where: short stacking energy: -58.401 Base-Backbone interact. energy: -0.464 local terms energy: -73.061105 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -14.885 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: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -250.906130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.906130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.105088 (E_RNA) where: Base-Base interactions energy: -180.864 where: short stacking energy: -68.710 Base-Backbone interact. energy: -0.686 local terms energy: -69.554823 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -12.473 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: 78 Temperature: 1.350000 Total energy: -213.705008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.705008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.128773 (E_RNA) where: Base-Base interactions energy: -141.782 where: short stacking energy: -56.018 Base-Backbone interact. energy: -0.167 local terms energy: -73.179331 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -316.077046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.077046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.165785 (E_RNA) where: Base-Base interactions energy: -226.045 where: short stacking energy: -95.750 Base-Backbone interact. energy: -0.074 local terms energy: -90.046768 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -22.958 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: 79 Temperature: 0.964286 Total energy: -308.949884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.949884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.022323 (E_RNA) where: Base-Base interactions energy: -224.876 where: short stacking energy: -88.021 Base-Backbone interact. energy: -1.219 local terms energy: -82.927385 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -21.538 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: 6 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -289.266718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.266718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.316191 (E_RNA) where: Base-Base interactions energy: -198.361 where: short stacking energy: -80.802 Base-Backbone interact. energy: -1.620 local terms energy: -89.335211 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -246.437153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.437153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.359101 (E_RNA) where: Base-Base interactions energy: -164.822 where: short stacking energy: -62.307 Base-Backbone interact. energy: -0.448 local terms energy: -83.089307 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -13.979 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -243.000062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.000062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.188731 (E_RNA) where: Base-Base interactions energy: -169.495 where: short stacking energy: -74.822 Base-Backbone interact. energy: -0.252 local terms energy: -79.442222 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -240.934878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.934878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.482788 (E_RNA) where: Base-Base interactions energy: -161.157 where: short stacking energy: -60.503 Base-Backbone interact. energy: -0.479 local terms energy: -79.846623 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -13.204 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: 8 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -249.517661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.517661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.689502 (E_RNA) where: Base-Base interactions energy: -180.637 where: short stacking energy: -62.060 Base-Backbone interact. energy: 0.184 local terms energy: -69.236621 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -210.990203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.990203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.703774 (E_RNA) where: Base-Base interactions energy: -146.793 where: short stacking energy: -55.517 Base-Backbone interact. energy: -2.382 local terms energy: -63.529277 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 1.714 (S_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: -328.219809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.219809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.236971 (E_RNA) where: Base-Base interactions energy: -233.694 where: short stacking energy: -90.992 Base-Backbone interact. energy: -1.494 local terms energy: -93.048599 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -19.520 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: 7 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -313.141456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.141456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.469542 (E_RNA) where: Base-Base interactions energy: -225.540 where: short stacking energy: -94.374 Base-Backbone interact. energy: -0.823 local terms energy: -87.106619 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -23.683 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -277.349255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.349255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.388538 (E_RNA) where: Base-Base interactions energy: -195.573 where: short stacking energy: -78.046 Base-Backbone interact. energy: -1.178 local terms energy: -80.638229 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -13.676 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: 80 Temperature: 1.092857 Total energy: -240.887200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.887200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.764267 (E_RNA) where: Base-Base interactions energy: -158.003 where: short stacking energy: -74.106 Base-Backbone interact. energy: 2.272 local terms energy: -87.033618 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -257.785758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.785758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.042408 (E_RNA) where: Base-Base interactions energy: -179.094 where: short stacking energy: -69.869 Base-Backbone interact. energy: 1.272 local terms energy: -81.220276 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 1.257 (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: 3 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -218.549499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.549499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.734656 (E_RNA) where: Base-Base interactions energy: -153.052 where: short stacking energy: -59.616 Base-Backbone interact. energy: 0.076 local terms energy: -73.759121 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 8.185 (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: 8 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -255.121581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.121581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.451481 (E_RNA) where: Base-Base interactions energy: -181.098 where: short stacking energy: -63.406 Base-Backbone interact. energy: -0.686 local terms energy: -73.666713 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -13.640 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: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -212.985807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.985807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.534267 (E_RNA) where: Base-Base interactions energy: -148.437 where: short stacking energy: -55.390 Base-Backbone interact. energy: 0.018 local terms energy: -69.114991 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -11.204 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -325.980919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.980919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.147192 (E_RNA) where: Base-Base interactions energy: -240.615 where: short stacking energy: -97.007 Base-Backbone interact. energy: 1.425 local terms energy: -86.956805 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -20.127 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: 7 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -307.593485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.593485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.326191 (E_RNA) where: Base-Base interactions energy: -212.767 where: short stacking energy: -94.824 Base-Backbone interact. energy: -0.312 local terms energy: -95.246391 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.733 (S_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: 81 Temperature: 1.028571 Total energy: -278.458496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.458496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.473543 (E_RNA) where: Base-Base interactions energy: -192.890 where: short stacking energy: -78.551 Base-Backbone interact. energy: -0.111 local terms energy: -85.472513 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -13.230 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: 1 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -258.564615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.564615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.288656 (E_RNA) where: Base-Base interactions energy: -179.671 where: short stacking energy: -67.489 Base-Backbone interact. energy: 0.345 local terms energy: -79.962595 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -225.391827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.391827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.330865 (E_RNA) where: Base-Base interactions energy: -154.789 where: short stacking energy: -58.762 Base-Backbone interact. energy: -0.112 local terms energy: -73.430064 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -275.472772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.472772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.561797 (E_RNA) where: Base-Base interactions energy: -196.316 where: short stacking energy: -72.434 Base-Backbone interact. energy: 0.775 local terms energy: -80.020323 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -15.922 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: 3 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -211.378686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.378686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.991200 (E_RNA) where: Base-Base interactions energy: -149.687 where: short stacking energy: -58.379 Base-Backbone interact. energy: -0.474 local terms energy: -66.830401 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -218.657493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.657493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.797179 (E_RNA) where: Base-Base interactions energy: -144.764 where: short stacking energy: -50.673 Base-Backbone interact. energy: -1.464 local terms energy: -77.569511 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 5.140 (S_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: 82 Temperature: 0.900000 Total energy: -322.344583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.344583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.840802 (E_RNA) where: Base-Base interactions energy: -223.371 where: short stacking energy: -97.145 Base-Backbone interact. energy: -0.010 local terms energy: -99.460096 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -335.425183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.425183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.501343 (E_RNA) where: Base-Base interactions energy: -243.107 where: short stacking energy: -100.983 Base-Backbone interact. energy: -0.858 local terms energy: -91.535880 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -20.870 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: 82 Temperature: 1.028571 Total energy: -276.526913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.526913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.003939 (E_RNA) where: Base-Base interactions energy: -196.604 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.266 local terms energy: -80.134024 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -260.174297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.174297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.971107 (E_RNA) where: Base-Base interactions energy: -184.374 where: short stacking energy: -60.221 Base-Backbone interact. energy: 3.282 local terms energy: -79.878392 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -282.891092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.891092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.234021 (E_RNA) where: Base-Base interactions energy: -205.559 where: short stacking energy: -77.927 Base-Backbone interact. energy: -0.570 local terms energy: -77.104847 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -18.157 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: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -234.739453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.739453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.972447 (E_RNA) where: Base-Base interactions energy: -168.002 where: short stacking energy: -64.043 Base-Backbone interact. energy: -0.080 local terms energy: -67.890426 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 1.233 (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: 2 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -199.942678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.942678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.885433 (E_RNA) where: Base-Base interactions energy: -134.104 where: short stacking energy: -52.886 Base-Backbone interact. energy: -0.440 local terms energy: -70.341152 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -10.220 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: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -202.827638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.827638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.053263 (E_RNA) where: Base-Base interactions energy: -147.132 where: short stacking energy: -50.649 Base-Backbone interact. energy: -0.635 local terms energy: -57.287150 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: 1.244 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 2.226 (S_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: 83 Temperature: 0.900000 Total energy: -322.348381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.348381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.370865 (E_RNA) where: Base-Base interactions energy: -225.476 where: short stacking energy: -99.471 Base-Backbone interact. energy: -0.335 local terms energy: -96.560574 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -22.293 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: 5 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -322.033421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.033421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.407805 (E_RNA) where: Base-Base interactions energy: -232.970 where: short stacking energy: -99.391 Base-Backbone interact. energy: -1.124 local terms energy: -88.314539 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -22.406 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: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -279.064869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.064869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.198546 (E_RNA) where: Base-Base interactions energy: -198.522 where: short stacking energy: -78.846 Base-Backbone interact. energy: -0.061 local terms energy: -80.614956 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -15.458 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: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -297.861331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.861331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.030323 (E_RNA) where: Base-Base interactions energy: -221.073 where: short stacking energy: -85.193 Base-Backbone interact. energy: -0.506 local terms energy: -76.451292 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -19.251 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: 1 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -245.663169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.663169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.942701 (E_RNA) where: Base-Base interactions energy: -180.333 where: short stacking energy: -68.703 Base-Backbone interact. energy: 0.997 local terms energy: -67.606904 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 1.280 (S_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: 83 Temperature: 1.221429 Total energy: -229.469834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.469834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.692982 (E_RNA) where: Base-Base interactions energy: -154.824 where: short stacking energy: -64.558 Base-Backbone interact. energy: -0.128 local terms energy: -75.741723 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -14.164 Dist. restrs. and SS energy: 1.223 (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: 2 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -231.848396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.848396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.884060 (E_RNA) where: Base-Base interactions energy: -165.317 where: short stacking energy: -67.165 Base-Backbone interact. energy: -0.856 local terms energy: -67.710608 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -10.947 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 2.036 (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: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -205.700190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.700190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.762298 (E_RNA) where: Base-Base interactions energy: -142.092 where: short stacking energy: -57.888 Base-Backbone interact. energy: -0.866 local terms energy: -67.804368 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 5.062 (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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -316.069222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.069222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.420075 (E_RNA) where: Base-Base interactions energy: -216.764 where: short stacking energy: -83.404 Base-Backbone interact. energy: 0.218 local terms energy: -99.874087 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -21.096 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -306.636968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.636968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.951022 (E_RNA) where: Base-Base interactions energy: -209.113 where: short stacking energy: -90.954 Base-Backbone interact. energy: -0.003 local terms energy: -97.835083 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -22.077 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: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -280.019217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.019217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.187662 (E_RNA) where: Base-Base interactions energy: -198.321 where: short stacking energy: -77.996 Base-Backbone interact. energy: -0.336 local terms energy: -81.530527 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -14.018 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: 8 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -282.071150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.071150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.261938 (E_RNA) where: Base-Base interactions energy: -208.210 where: short stacking energy: -81.597 Base-Backbone interact. energy: 1.225 local terms energy: -75.277134 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -20.652 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: 84 Temperature: 1.157143 Total energy: -229.490612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.490612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.121512 (E_RNA) where: Base-Base interactions energy: -148.416 where: short stacking energy: -63.365 Base-Backbone interact. energy: -0.227 local terms energy: -83.478532 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 2.631 (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: 1 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -245.564537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.564537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.166945 (E_RNA) where: Base-Base interactions energy: -177.754 where: short stacking energy: -66.685 Base-Backbone interact. energy: -0.606 local terms energy: -67.806277 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -204.984443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.984443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.732348 (E_RNA) where: Base-Base interactions energy: -143.529 where: short stacking energy: -54.728 Base-Backbone interact. energy: -0.908 local terms energy: -68.295184 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: 7.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -203.083262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.083262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.864971 (E_RNA) where: Base-Base interactions energy: -125.362 where: short stacking energy: -48.843 Base-Backbone interact. energy: -1.589 local terms energy: -79.913981 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -333.586312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.586312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.602212 (E_RNA) where: Base-Base interactions energy: -240.449 where: short stacking energy: -93.468 Base-Backbone interact. energy: -0.322 local terms energy: -92.831876 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -21.956 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: 85 Temperature: 0.964286 Total energy: -307.747111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.747111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.873309 (E_RNA) where: Base-Base interactions energy: -216.122 where: short stacking energy: -89.894 Base-Backbone interact. energy: -0.881 local terms energy: -90.870358 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -26.373 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: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -273.675420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.675420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.824675 (E_RNA) where: Base-Base interactions energy: -198.668 where: short stacking energy: -68.906 Base-Backbone interact. energy: -0.391 local terms energy: -74.765275 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -278.357307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.357307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.260943 (E_RNA) where: Base-Base interactions energy: -195.759 where: short stacking energy: -75.600 Base-Backbone interact. energy: -0.656 local terms energy: -82.846902 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -15.498 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: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -223.247892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.247892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.892476 (E_RNA) where: Base-Base interactions energy: -143.071 where: short stacking energy: -63.184 Base-Backbone interact. energy: -0.078 local terms energy: -83.743035 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 3.645 (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: 1 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -243.730466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.730466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.252146 (E_RNA) where: Base-Base interactions energy: -179.821 where: short stacking energy: -67.817 Base-Backbone interact. energy: -0.624 local terms energy: -63.806611 where: bonds (distance) C4'-P energy: -9.923 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -12.801 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: 3 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -198.796355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.796355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.019882 (E_RNA) where: Base-Base interactions energy: -137.349 where: short stacking energy: -42.917 Base-Backbone interact. energy: -1.146 local terms energy: -64.525219 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -205.101537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.101537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.927123 (E_RNA) where: Base-Base interactions energy: -138.514 where: short stacking energy: -54.508 Base-Backbone interact. energy: -0.530 local terms energy: -67.882634 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 1.826 (S_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: 86 Temperature: 0.900000 Total energy: -312.101221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.101221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.120596 (E_RNA) where: Base-Base interactions energy: -214.604 where: short stacking energy: -94.090 Base-Backbone interact. energy: -0.292 local terms energy: -97.224681 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -28.185 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: 5 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -330.603603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.603603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.664298 (E_RNA) where: Base-Base interactions energy: -239.539 where: short stacking energy: -98.542 Base-Backbone interact. energy: -0.290 local terms energy: -90.835812 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -21.236 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: 8 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -297.000259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.000259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.467072 (E_RNA) where: Base-Base interactions energy: -212.562 where: short stacking energy: -75.411 Base-Backbone interact. energy: -0.769 local terms energy: -84.135426 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -18.989 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -286.657140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.657140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.743617 (E_RNA) where: Base-Base interactions energy: -205.952 where: short stacking energy: -78.942 Base-Backbone interact. energy: -0.596 local terms energy: -80.195700 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -231.098169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.098169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.636586 (E_RNA) where: Base-Base interactions energy: -161.343 where: short stacking energy: -71.184 Base-Backbone interact. energy: 0.326 local terms energy: -72.619208 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -222.568312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.568312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.169769 (E_RNA) where: Base-Base interactions energy: -156.875 where: short stacking energy: -63.315 Base-Backbone interact. energy: -0.404 local terms energy: -67.890345 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -207.311019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.311019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.194944 (E_RNA) where: Base-Base interactions energy: -135.757 where: short stacking energy: -49.594 Base-Backbone interact. energy: 0.212 local terms energy: -75.649342 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -200.514779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.514779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.321025 (E_RNA) where: Base-Base interactions energy: -139.624 where: short stacking energy: -57.441 Base-Backbone interact. energy: 1.850 local terms energy: -69.547753 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 6.806 (S_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: 87 Temperature: 0.900000 Total energy: -312.571548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.571548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.723725 (E_RNA) where: Base-Base interactions energy: -215.228 where: short stacking energy: -85.832 Base-Backbone interact. energy: 4.289 local terms energy: -101.784279 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -23.988 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: 5 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -316.906640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.906640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.906640 (E_RNA) where: Base-Base interactions energy: -229.770 where: short stacking energy: -97.271 Base-Backbone interact. energy: 0.112 local terms energy: -87.248411 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -293.040024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.040024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.353029 (E_RNA) where: Base-Base interactions energy: -204.817 where: short stacking energy: -73.472 Base-Backbone interact. energy: -0.646 local terms energy: -87.890162 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -17.734 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: 6 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -291.607901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.607901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.676606 (E_RNA) where: Base-Base interactions energy: -210.969 where: short stacking energy: -81.748 Base-Backbone interact. energy: 1.033 local terms energy: -81.740822 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -228.362235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.362235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.758105 (E_RNA) where: Base-Base interactions energy: -165.009 where: short stacking energy: -67.165 Base-Backbone interact. energy: 0.753 local terms energy: -67.502011 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -235.333320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.333320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.683318 (E_RNA) where: Base-Base interactions energy: -151.891 where: short stacking energy: -64.820 Base-Backbone interact. energy: -0.380 local terms energy: -85.412625 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -16.541 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: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -194.241579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.241579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.197330 (E_RNA) where: Base-Base interactions energy: -128.910 where: short stacking energy: -49.529 Base-Backbone interact. energy: -0.503 local terms energy: -67.784234 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -195.233022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.233022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.736734 (E_RNA) where: Base-Base interactions energy: -129.789 where: short stacking energy: -49.630 Base-Backbone interact. energy: -0.763 local terms energy: -71.184768 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 6.504 (S_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: -313.537968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.537968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.549664 (E_RNA) where: Base-Base interactions energy: -227.238 where: short stacking energy: -86.891 Base-Backbone interact. energy: -0.457 local terms energy: -85.854897 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -17.601 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: 7 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -318.042028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.042028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.043425 (E_RNA) where: Base-Base interactions energy: -226.750 where: short stacking energy: -90.845 Base-Backbone interact. energy: -0.769 local terms energy: -90.524562 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -301.758850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.758850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.878891 (E_RNA) where: Base-Base interactions energy: -209.929 where: short stacking energy: -88.292 Base-Backbone interact. energy: -0.064 local terms energy: -91.886558 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -17.820 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: 8 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -295.500586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.500586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.773671 (E_RNA) where: Base-Base interactions energy: -220.773 where: short stacking energy: -79.517 Base-Backbone interact. energy: -0.857 local terms energy: -74.143230 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -17.920 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: 4 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -265.312561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.312561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.238632 (E_RNA) where: Base-Base interactions energy: -192.075 where: short stacking energy: -75.383 Base-Backbone interact. energy: -0.295 local terms energy: -73.868361 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -19.327 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: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -227.008123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.008123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.809333 (E_RNA) where: Base-Base interactions energy: -151.854 where: short stacking energy: -61.364 Base-Backbone interact. energy: -0.430 local terms energy: -78.525978 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 3.801 (S_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: -213.281436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.281436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.175622 (E_RNA) where: Base-Base interactions energy: -147.172 where: short stacking energy: -52.955 Base-Backbone interact. energy: -0.454 local terms energy: -71.549322 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -190.986535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.986535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.982742 (E_RNA) where: Base-Base interactions energy: -143.306 where: short stacking energy: -47.812 Base-Backbone interact. energy: -0.280 local terms energy: -59.396197 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 11.996 (S_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: -320.388069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.388069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.609432 (E_RNA) where: Base-Base interactions energy: -232.196 where: short stacking energy: -88.987 Base-Backbone interact. energy: -1.119 local terms energy: -87.294149 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -299.209539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.209539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.334010 (E_RNA) where: Base-Base interactions energy: -213.347 where: short stacking energy: -79.107 Base-Backbone interact. energy: -0.676 local terms energy: -85.311172 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -308.233438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.233438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.329053 (E_RNA) where: Base-Base interactions energy: -210.889 where: short stacking energy: -85.931 Base-Backbone interact. energy: -0.609 local terms energy: -96.831056 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -296.121259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.121259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.603729 (E_RNA) where: Base-Base interactions energy: -207.872 where: short stacking energy: -74.708 Base-Backbone interact. energy: -0.804 local terms energy: -87.927361 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -15.907 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: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -257.110529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.110529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.369273 (E_RNA) where: Base-Base interactions energy: -167.433 where: short stacking energy: -69.652 Base-Backbone interact. energy: -0.352 local terms energy: -91.584379 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -221.631731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.631731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.711890 (E_RNA) where: Base-Base interactions energy: -158.328 where: short stacking energy: -51.961 Base-Backbone interact. energy: -0.483 local terms energy: -64.901207 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 2.080 (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: 1 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -210.009315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.009315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.861856 (E_RNA) where: Base-Base interactions energy: -142.701 where: short stacking energy: -53.823 Base-Backbone interact. energy: -0.196 local terms energy: -67.964426 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -11.328 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -185.299227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.299227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.825064 (E_RNA) where: Base-Base interactions energy: -125.649 where: short stacking energy: -51.900 Base-Backbone interact. energy: -0.543 local terms energy: -70.633616 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 11.526 (S_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: -331.612796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.612796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.626210 (E_RNA) where: Base-Base interactions energy: -238.034 where: short stacking energy: -94.621 Base-Backbone interact. energy: -0.442 local terms energy: -93.150356 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -19.999 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: 6 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -292.652238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.652238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.652238 (E_RNA) where: Base-Base interactions energy: -207.606 where: short stacking energy: -69.444 Base-Backbone interact. energy: -0.066 local terms energy: -84.980885 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -315.819967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.819967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.064762 (E_RNA) where: Base-Base interactions energy: -223.736 where: short stacking energy: -86.407 Base-Backbone interact. energy: -0.245 local terms energy: -92.083961 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -303.644287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.644287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.803126 (E_RNA) where: Base-Base interactions energy: -215.012 where: short stacking energy: -88.326 Base-Backbone interact. energy: -0.755 local terms energy: -88.035848 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -23.024 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: 4 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -257.899681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.899681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.683016 (E_RNA) where: Base-Base interactions energy: -175.728 where: short stacking energy: -59.553 Base-Backbone interact. energy: -0.140 local terms energy: -86.815359 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -232.572622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.572622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.817859 (E_RNA) where: Base-Base interactions energy: -161.431 where: short stacking energy: -61.926 Base-Backbone interact. energy: -1.069 local terms energy: -73.317430 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -209.437249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.437249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.472281 (E_RNA) where: Base-Base interactions energy: -142.379 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.278 local terms energy: -67.815305 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 1.035 (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: 90 Temperature: 1.350000 Total energy: -181.923523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.923523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.633864 (E_RNA) where: Base-Base interactions energy: -129.725 where: short stacking energy: -46.483 Base-Backbone interact. energy: 0.048 local terms energy: -68.957111 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 16.710 (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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -328.738553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.738553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.887841 (E_RNA) where: Base-Base interactions energy: -232.860 where: short stacking energy: -96.590 Base-Backbone interact. energy: -0.409 local terms energy: -95.619033 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -21.173 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: 6 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -288.288782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.288782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.540032 (E_RNA) where: Base-Base interactions energy: -204.574 where: short stacking energy: -80.945 Base-Backbone interact. energy: 0.012 local terms energy: -83.978365 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -17.547 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: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -287.033135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.033135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.473001 (E_RNA) where: Base-Base interactions energy: -203.227 where: short stacking energy: -77.198 Base-Backbone interact. energy: -1.285 local terms energy: -82.960845 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -296.577073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.577073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.709175 (E_RNA) where: Base-Base interactions energy: -220.068 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.485 local terms energy: -76.155628 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -19.450 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: 4 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -234.447296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.447296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.075147 (E_RNA) where: Base-Base interactions energy: -159.925 where: short stacking energy: -57.503 Base-Backbone interact. energy: 1.210 local terms energy: -79.360172 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -218.818627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.818627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.296795 (E_RNA) where: Base-Base interactions energy: -145.178 where: short stacking energy: -64.003 Base-Backbone interact. energy: -0.472 local terms energy: -78.646978 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 5.478 (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: 1 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -198.420151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.420151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.806181 (E_RNA) where: Base-Base interactions energy: -132.244 where: short stacking energy: -40.391 Base-Backbone interact. energy: -1.752 local terms energy: -64.809380 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -6.217 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: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -179.605858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.605858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.395343 (E_RNA) where: Base-Base interactions energy: -128.204 where: short stacking energy: -44.125 Base-Backbone interact. energy: -0.704 local terms energy: -64.488015 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 13.789 (S_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: 92 Temperature: 0.900000 Total energy: -328.483920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.483920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.560934 (E_RNA) where: Base-Base interactions energy: -234.370 where: short stacking energy: -93.342 Base-Backbone interact. energy: -1.028 local terms energy: -93.162730 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -286.824211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.824211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.887238 (E_RNA) where: Base-Base interactions energy: -206.002 where: short stacking energy: -79.091 Base-Backbone interact. energy: -0.349 local terms energy: -80.536695 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -12.441 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: 8 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -297.897984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.897984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.951439 (E_RNA) where: Base-Base interactions energy: -217.065 where: short stacking energy: -75.641 Base-Backbone interact. energy: -0.951 local terms energy: -79.935730 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -19.768 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: 7 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -295.237996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.237996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.277318 (E_RNA) where: Base-Base interactions energy: -196.070 where: short stacking energy: -84.332 Base-Backbone interact. energy: -1.073 local terms energy: -98.133868 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -27.643 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: 3 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -218.365893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.365893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.073693 (E_RNA) where: Base-Base interactions energy: -155.373 where: short stacking energy: -59.773 Base-Backbone interact. energy: -0.468 local terms energy: -69.233234 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -255.108472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.108472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.608941 (E_RNA) where: Base-Base interactions energy: -180.398 where: short stacking energy: -72.814 Base-Backbone interact. energy: -0.449 local terms energy: -75.761966 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -193.006188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.006188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.140168 (E_RNA) where: Base-Base interactions energy: -137.394 where: short stacking energy: -59.708 Base-Backbone interact. energy: -0.843 local terms energy: -62.902647 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -10.125 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: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -195.172585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.172585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.613529 (E_RNA) where: Base-Base interactions energy: -137.949 where: short stacking energy: -42.651 Base-Backbone interact. energy: -0.723 local terms energy: -57.941775 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -2.909 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 1.441 (S_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: 93 Temperature: 0.900000 Total energy: -325.530958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.530958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.586359 (E_RNA) where: Base-Base interactions energy: -235.984 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.450 local terms energy: -89.152203 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -19.980 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: 6 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -288.052600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.052600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.052600 (E_RNA) where: Base-Base interactions energy: -214.342 where: short stacking energy: -81.536 Base-Backbone interact. energy: -0.040 local terms energy: -73.671196 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -316.820456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.820456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.011193 (E_RNA) where: Base-Base interactions energy: -226.179 where: short stacking energy: -76.272 Base-Backbone interact. energy: 1.314 local terms energy: -92.145882 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -19.457 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: 7 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -299.286870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.286870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.438431 (E_RNA) where: Base-Base interactions energy: -204.269 where: short stacking energy: -92.085 Base-Backbone interact. energy: -0.207 local terms energy: -94.961965 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -223.910777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.910777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.309081 (E_RNA) where: Base-Base interactions energy: -157.356 where: short stacking energy: -55.492 Base-Backbone interact. energy: -1.148 local terms energy: -71.804971 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -261.185693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.185693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.813546 (E_RNA) where: Base-Base interactions energy: -178.850 where: short stacking energy: -74.371 Base-Backbone interact. energy: -0.747 local terms energy: -82.216324 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -203.166944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.166944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.497332 (E_RNA) where: Base-Base interactions energy: -134.341 where: short stacking energy: -52.407 Base-Backbone interact. energy: 2.532 local terms energy: -77.688068 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 6.330 (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: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -220.283624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.283624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.164592 (E_RNA) where: Base-Base interactions energy: -162.015 where: short stacking energy: -60.132 Base-Backbone interact. energy: -0.362 local terms energy: -58.787447 where: bonds (distance) C4'-P energy: -9.615 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.881 (S_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: 94 Temperature: 0.900000 Total energy: -324.498322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.498322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.548744 (E_RNA) where: Base-Base interactions energy: -233.818 where: short stacking energy: -90.144 Base-Backbone interact. energy: 0.366 local terms energy: -91.096777 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -21.666 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: 6 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -285.621908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.621908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.621908 (E_RNA) where: Base-Base interactions energy: -208.780 where: short stacking energy: -77.753 Base-Backbone interact. energy: -0.417 local terms energy: -76.424894 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -15.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -295.644959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.644959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.653517 (E_RNA) where: Base-Base interactions energy: -204.261 where: short stacking energy: -83.075 Base-Backbone interact. energy: -0.130 local terms energy: -91.262015 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -27.187 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: 8 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -300.991165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.991165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.188798 (E_RNA) where: Base-Base interactions energy: -212.295 where: short stacking energy: -77.497 Base-Backbone interact. energy: 0.319 local terms energy: -89.213236 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -17.204 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: 94 Temperature: 1.157143 Total energy: -263.052025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.052025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.354106 (E_RNA) where: Base-Base interactions energy: -189.247 where: short stacking energy: -65.766 Base-Backbone interact. energy: -0.472 local terms energy: -73.634539 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -219.963162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.963162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.585940 (E_RNA) where: Base-Base interactions energy: -159.464 where: short stacking energy: -63.480 Base-Backbone interact. energy: 0.468 local terms energy: -66.589897 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 5.623 (S_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: 94 Temperature: 1.285714 Total energy: -236.238691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.238691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.703236 (E_RNA) where: Base-Base interactions energy: -170.373 where: short stacking energy: -56.311 Base-Backbone interact. energy: -0.574 local terms energy: -65.756613 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -8.685 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -203.598255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.598255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.465558 (E_RNA) where: Base-Base interactions energy: -143.293 where: short stacking energy: -55.664 Base-Backbone interact. energy: -0.745 local terms energy: -67.426900 where: bonds (distance) C4'-P energy: -8.818 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 7.867 (S_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: 95 Temperature: 0.900000 Total energy: -325.988204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.988204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.065966 (E_RNA) where: Base-Base interactions energy: -229.822 where: short stacking energy: -96.709 Base-Backbone interact. energy: -0.629 local terms energy: -95.614945 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -21.923 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: 7 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -292.748810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.748810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.789882 (E_RNA) where: Base-Base interactions energy: -198.376 where: short stacking energy: -78.124 Base-Backbone interact. energy: -1.762 local terms energy: -92.652543 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -22.224 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: 6 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -292.664648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.664648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.830475 (E_RNA) where: Base-Base interactions energy: -206.109 where: short stacking energy: -82.348 Base-Backbone interact. energy: -0.040 local terms energy: -86.680686 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -16.760 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: 8 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -289.012039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.012039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.033460 (E_RNA) where: Base-Base interactions energy: -205.863 where: short stacking energy: -77.634 Base-Backbone interact. energy: -0.300 local terms energy: -82.870054 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -20.113 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: 4 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -243.564112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.564112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.525903 (E_RNA) where: Base-Base interactions energy: -164.065 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.751 local terms energy: -81.709096 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -16.890 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -233.190575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.190575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.349837 (E_RNA) where: Base-Base interactions energy: -162.663 where: short stacking energy: -71.835 Base-Backbone interact. energy: -0.014 local terms energy: -71.673001 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -14.040 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: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -218.902833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.902833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.448963 (E_RNA) where: Base-Base interactions energy: -156.245 where: short stacking energy: -59.578 Base-Backbone interact. energy: -0.382 local terms energy: -72.821302 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 10.546 (S_DIST_RNA) chem. 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: -204.400743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.400743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.286851 (E_RNA) where: Base-Base interactions energy: -142.787 where: short stacking energy: -68.026 Base-Backbone interact. energy: -0.680 local terms energy: -68.819815 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -324.412613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.412613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.422203 (E_RNA) where: Base-Base interactions energy: -234.976 where: short stacking energy: -98.563 Base-Backbone interact. energy: -0.501 local terms energy: -88.945273 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -20.470 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: 7 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -298.809201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.809201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.917391 (E_RNA) where: Base-Base interactions energy: -207.161 where: short stacking energy: -80.830 Base-Backbone interact. energy: -0.511 local terms energy: -91.244974 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -21.525 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: 96 Temperature: 1.028571 Total energy: -301.185928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.185928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.261555 (E_RNA) where: Base-Base interactions energy: -217.475 where: short stacking energy: -85.535 Base-Backbone interact. energy: 1.550 local terms energy: -85.336206 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -19.201 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: 96 Temperature: 1.092857 Total energy: -277.980782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.980782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.027499 (E_RNA) where: Base-Base interactions energy: -194.463 where: short stacking energy: -72.446 Base-Backbone interact. energy: 0.166 local terms energy: -83.730213 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -16.819 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: 4 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -264.483274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.483274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.486719 (E_RNA) where: Base-Base interactions energy: -183.399 where: short stacking energy: -78.657 Base-Backbone interact. energy: -0.031 local terms energy: -83.056094 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -239.454445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.454445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.517417 (E_RNA) where: Base-Base interactions energy: -167.267 where: short stacking energy: -66.049 Base-Backbone interact. energy: -0.575 local terms energy: -72.675722 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 1.063 (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: 2 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -212.936936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.936936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.797919 (E_RNA) where: Base-Base interactions energy: -151.122 where: short stacking energy: -68.402 Base-Backbone interact. energy: -0.655 local terms energy: -70.020236 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -11.506 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -201.987775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.987775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.816663 (E_RNA) where: Base-Base interactions energy: -144.885 where: short stacking energy: -49.820 Base-Backbone interact. energy: -0.008 local terms energy: -68.923283 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 11.829 (S_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: 97 Temperature: 0.900000 Total energy: -325.553261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.553261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.644997 (E_RNA) where: Base-Base interactions energy: -235.604 where: short stacking energy: -95.654 Base-Backbone interact. energy: -0.811 local terms energy: -89.230204 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -21.065 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: 97 Temperature: 0.964286 Total energy: -305.928012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.928012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.984904 (E_RNA) where: Base-Base interactions energy: -222.173 where: short stacking energy: -84.462 Base-Backbone interact. energy: -0.796 local terms energy: -83.016459 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -16.720 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -290.128065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.128065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.167966 (E_RNA) where: Base-Base interactions energy: -204.359 where: short stacking energy: -78.010 Base-Backbone interact. energy: -1.280 local terms energy: -84.528890 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -17.432 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: 6 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -279.096962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.096962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.241338 (E_RNA) where: Base-Base interactions energy: -204.996 where: short stacking energy: -83.636 Base-Backbone interact. energy: 1.206 local terms energy: -75.451271 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -14.758 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: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -270.414417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.414417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.555922 (E_RNA) where: Base-Base interactions energy: -199.769 where: short stacking energy: -79.782 Base-Backbone interact. energy: -0.205 local terms energy: -71.581830 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 1.142 (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: 1 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -223.262161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.262161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.742159 (E_RNA) where: Base-Base interactions energy: -159.846 where: short stacking energy: -62.484 Base-Backbone interact. energy: -0.261 local terms energy: -64.635308 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -12.410 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -201.802538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.802538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.758057 (E_RNA) where: Base-Base interactions energy: -144.961 where: short stacking energy: -51.489 Base-Backbone interact. energy: -0.285 local terms energy: -59.511487 where: bonds (distance) C4'-P energy: -7.371 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -202.376386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.376386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.503943 (E_RNA) where: Base-Base interactions energy: -138.103 where: short stacking energy: -56.179 Base-Backbone interact. energy: -1.310 local terms energy: -65.090335 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 2.128 (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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -317.244460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.244460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.244460 (E_RNA) where: Base-Base interactions energy: -223.894 where: short stacking energy: -86.779 Base-Backbone interact. energy: -0.164 local terms energy: -93.186502 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -324.399488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.399488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.455793 (E_RNA) where: Base-Base interactions energy: -238.826 where: short stacking energy: -91.309 Base-Backbone interact. energy: -0.552 local terms energy: -85.078054 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -21.792 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: 6 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -301.101404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.101404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.101404 (E_RNA) where: Base-Base interactions energy: -221.880 where: short stacking energy: -85.302 Base-Backbone interact. energy: -0.101 local terms energy: -79.121172 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -289.058678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.058678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.124970 (E_RNA) where: Base-Base interactions energy: -198.078 where: short stacking energy: -67.781 Base-Backbone interact. energy: 0.547 local terms energy: -91.593242 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -251.350813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.350813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.425275 (E_RNA) where: Base-Base interactions energy: -183.476 where: short stacking energy: -71.291 Base-Backbone interact. energy: 0.580 local terms energy: -70.529250 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -212.360016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.360016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.458928 (E_RNA) where: Base-Base interactions energy: -143.350 where: short stacking energy: -56.139 Base-Backbone interact. energy: -0.657 local terms energy: -71.451561 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -199.278893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.278893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.760204 (E_RNA) where: Base-Base interactions energy: -136.307 where: short stacking energy: -58.505 Base-Backbone interact. energy: -1.724 local terms energy: -69.729074 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -190.074131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.074131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.388467 (E_RNA) where: Base-Base interactions energy: -133.178 where: short stacking energy: -51.905 Base-Backbone interact. energy: -0.513 local terms energy: -60.697696 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -320.202961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.202961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.282597 (E_RNA) where: Base-Base interactions energy: -220.677 where: short stacking energy: -89.557 Base-Backbone interact. energy: -0.278 local terms energy: -99.327019 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -23.771 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: 5 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -311.394911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.394911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.529451 (E_RNA) where: Base-Base interactions energy: -223.979 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.968 local terms energy: -86.582107 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -18.701 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: 6 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -301.538475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.538475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.556096 (E_RNA) where: Base-Base interactions energy: -212.018 where: short stacking energy: -84.901 Base-Backbone interact. energy: -0.022 local terms energy: -89.515479 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -289.286748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.286748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.454568 (E_RNA) where: Base-Base interactions energy: -212.096 where: short stacking energy: -77.457 Base-Backbone interact. energy: -0.072 local terms energy: -77.286912 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -18.709 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: 99 Temperature: 1.157143 Total energy: -248.943372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.943372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.834534 (E_RNA) where: Base-Base interactions energy: -177.163 where: short stacking energy: -73.779 Base-Backbone interact. energy: 1.008 local terms energy: -73.679696 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -210.872033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.872033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.925204 (E_RNA) where: Base-Base interactions energy: -150.701 where: short stacking energy: -55.450 Base-Backbone interact. energy: -0.056 local terms energy: -62.168709 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 2.053 (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: 1 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -218.925000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.925000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.336089 (E_RNA) where: Base-Base interactions energy: -149.225 where: short stacking energy: -58.527 Base-Backbone interact. energy: -0.365 local terms energy: -69.746491 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -187.893664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.893664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.508695 (E_RNA) where: Base-Base interactions energy: -128.799 where: short stacking energy: -50.345 Base-Backbone interact. energy: -1.518 local terms energy: -65.191942 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 7.615 (S_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: 100 Temperature: 0.900000 Total energy: -314.334983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.334983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.619637 (E_RNA) where: Base-Base interactions energy: -224.151 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.509 local terms energy: -89.959395 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -19.057 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: 8 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -313.081664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.081664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.133113 (E_RNA) where: Base-Base interactions energy: -226.598 where: short stacking energy: -90.745 Base-Backbone interact. energy: -0.140 local terms energy: -86.395565 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -24.454 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: 7 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -308.901689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.901689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.045316 (E_RNA) where: Base-Base interactions energy: -222.098 where: short stacking energy: -85.353 Base-Backbone interact. energy: 0.654 local terms energy: -87.600915 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -284.829087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.829087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.918400 (E_RNA) where: Base-Base interactions energy: -207.867 where: short stacking energy: -79.270 Base-Backbone interact. energy: -0.407 local terms energy: -76.644899 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -252.179978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.179978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.232411 (E_RNA) where: Base-Base interactions energy: -186.656 where: short stacking energy: -68.978 Base-Backbone interact. energy: -0.739 local terms energy: -65.836620 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -12.449 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -210.872260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.872260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.210183 (E_RNA) where: Base-Base interactions energy: -147.955 where: short stacking energy: -55.781 Base-Backbone interact. energy: -0.622 local terms energy: -64.633323 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -224.205700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.205700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.504314 (E_RNA) where: Base-Base interactions energy: -158.896 where: short stacking energy: -63.906 Base-Backbone interact. energy: 0.987 local terms energy: -66.595871 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -11.008 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -184.496670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.496670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.275460 (E_RNA) where: Base-Base interactions energy: -126.176 where: short stacking energy: -49.592 Base-Backbone interact. energy: -0.751 local terms energy: -67.348008 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 9.779 (S_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: 101 Temperature: 0.900000 Total energy: -313.226373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.226373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.336895 (E_RNA) where: Base-Base interactions energy: -223.918 where: short stacking energy: -86.654 Base-Backbone interact. energy: -0.286 local terms energy: -89.133100 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -320.438848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.438848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.660156 (E_RNA) where: Base-Base interactions energy: -221.793 where: short stacking energy: -90.583 Base-Backbone interact. energy: -0.239 local terms energy: -98.628453 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -311.127853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.127853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.239260 (E_RNA) where: Base-Base interactions energy: -224.599 where: short stacking energy: -83.433 Base-Backbone interact. energy: -0.669 local terms energy: -85.971447 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -20.293 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: 101 Temperature: 1.092857 Total energy: -257.334374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.334374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.585874 (E_RNA) where: Base-Base interactions energy: -185.693 where: short stacking energy: -71.751 Base-Backbone interact. energy: -0.792 local terms energy: -73.101080 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -277.807447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.807447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.901793 (E_RNA) where: Base-Base interactions energy: -195.594 where: short stacking energy: -77.352 Base-Backbone interact. energy: -0.009 local terms energy: -82.298533 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -13.416 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: 1 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -218.928011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.928011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.490347 (E_RNA) where: Base-Base interactions energy: -158.720 where: short stacking energy: -60.173 Base-Backbone interact. energy: -0.438 local terms energy: -60.332116 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -4.790 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -211.179640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.179640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.659267 (E_RNA) where: Base-Base interactions energy: -155.372 where: short stacking energy: -62.598 Base-Backbone interact. energy: -0.119 local terms energy: -72.167893 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 16.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -231.012222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.012222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.896361 (E_RNA) where: Base-Base interactions energy: -158.619 where: short stacking energy: -62.709 Base-Backbone interact. energy: -1.179 local terms energy: -75.098167 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 3.884 (S_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: -324.705363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.705363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.725089 (E_RNA) where: Base-Base interactions energy: -231.696 where: short stacking energy: -90.312 Base-Backbone interact. energy: -1.345 local terms energy: -91.684255 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -22.218 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: 5 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -304.934806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.934806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.160724 (E_RNA) where: Base-Base interactions energy: -223.620 where: short stacking energy: -87.597 Base-Backbone interact. energy: -0.451 local terms energy: -81.090663 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -18.758 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: 7 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -306.705060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.705060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.834480 (E_RNA) where: Base-Base interactions energy: -218.679 where: short stacking energy: -77.448 Base-Backbone interact. energy: -1.602 local terms energy: -86.553767 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -18.808 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: 4 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -278.311906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.311906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.914559 (E_RNA) where: Base-Base interactions energy: -195.874 where: short stacking energy: -67.357 Base-Backbone interact. energy: -0.108 local terms energy: -82.933000 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -16.907 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: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -274.519027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.519027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.642132 (E_RNA) where: Base-Base interactions energy: -197.573 where: short stacking energy: -82.718 Base-Backbone interact. energy: -0.026 local terms energy: -77.043730 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -211.682299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.682299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.208903 (E_RNA) where: Base-Base interactions energy: -156.400 where: short stacking energy: -59.465 Base-Backbone interact. energy: -0.711 local terms energy: -58.097501 where: bonds (distance) C4'-P energy: -8.162 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -7.805 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: 2 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -232.069718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.069718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.498802 (E_RNA) where: Base-Base interactions energy: -174.738 where: short stacking energy: -59.161 Base-Backbone interact. energy: -0.756 local terms energy: -57.005039 where: bonds (distance) C4'-P energy: -4.584 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -10.936 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -224.553472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.553472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.957593 (E_RNA) where: Base-Base interactions energy: -165.817 where: short stacking energy: -56.086 Base-Backbone interact. energy: -0.446 local terms energy: -65.694646 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -335.765708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.765708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.872476 (E_RNA) where: Base-Base interactions energy: -238.510 where: short stacking energy: -98.578 Base-Backbone interact. energy: -0.267 local terms energy: -97.095339 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -25.216 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: 7 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -302.761789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.761789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.768589 (E_RNA) where: Base-Base interactions energy: -209.756 where: short stacking energy: -76.407 Base-Backbone interact. energy: -0.276 local terms energy: -92.736502 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -21.359 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: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -293.970992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.970992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.182088 (E_RNA) where: Base-Base interactions energy: -215.114 where: short stacking energy: -86.798 Base-Backbone interact. energy: 0.247 local terms energy: -79.315135 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -16.094 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: 6 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -276.836624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.836624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.086217 (E_RNA) where: Base-Base interactions energy: -207.593 where: short stacking energy: -88.464 Base-Backbone interact. energy: 1.000 local terms energy: -70.492620 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -254.980889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.980889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.513821 (E_RNA) where: Base-Base interactions energy: -189.407 where: short stacking energy: -65.850 Base-Backbone interact. energy: 0.047 local terms energy: -68.153727 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -238.784064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.784064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.867858 (E_RNA) where: Base-Base interactions energy: -162.362 where: short stacking energy: -61.909 Base-Backbone interact. energy: -0.986 local terms energy: -76.520636 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 1.084 (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: 1 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -214.128051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.128051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.502898 (E_RNA) where: Base-Base interactions energy: -150.100 where: short stacking energy: -49.820 Base-Backbone interact. energy: -0.584 local terms energy: -66.819326 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -7.862 Dist. restrs. and SS energy: 3.375 (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: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -216.786363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.786363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.139607 (E_RNA) where: Base-Base interactions energy: -161.410 where: short stacking energy: -50.582 Base-Backbone interact. energy: 1.460 local terms energy: -65.189101 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 8.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -331.009593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.009593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.138774 (E_RNA) where: Base-Base interactions energy: -236.951 where: short stacking energy: -93.185 Base-Backbone interact. energy: -0.137 local terms energy: -94.050647 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -23.844 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: 7 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -302.147381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.147381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.499773 (E_RNA) where: Base-Base interactions energy: -215.243 where: short stacking energy: -81.787 Base-Backbone interact. energy: 0.495 local terms energy: -87.750870 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -16.710 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: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -295.696946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.696946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.762250 (E_RNA) where: Base-Base interactions energy: -213.836 where: short stacking energy: -80.906 Base-Backbone interact. energy: -0.165 local terms energy: -81.760645 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -11.481 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: 5 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -298.362977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.362977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.557005 (E_RNA) where: Base-Base interactions energy: -214.128 where: short stacking energy: -81.702 Base-Backbone interact. energy: 0.659 local terms energy: -85.087641 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -17.489 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: 4 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -252.772828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.772828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.720940 (E_RNA) where: Base-Base interactions energy: -185.888 where: short stacking energy: -70.296 Base-Backbone interact. energy: -0.227 local terms energy: -68.605785 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -2.270 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 1.948 (S_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: 104 Temperature: 1.221429 Total energy: -247.178567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.178567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.354738 (E_RNA) where: Base-Base interactions energy: -172.418 where: short stacking energy: -61.083 Base-Backbone interact. energy: -0.870 local terms energy: -75.067384 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -16.132 Dist. restrs. and SS energy: 1.176 (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: 104 Temperature: 1.285714 Total energy: -233.734250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.734250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.132466 (E_RNA) where: Base-Base interactions energy: -165.486 where: short stacking energy: -70.542 Base-Backbone interact. energy: -0.635 local terms energy: -75.011485 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: 7.398 (S_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: 104 Temperature: 1.350000 Total energy: -211.527698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.527698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.817862 (E_RNA) where: Base-Base interactions energy: -156.712 where: short stacking energy: -59.771 Base-Backbone interact. energy: 0.284 local terms energy: -57.389885 where: bonds (distance) C4'-P energy: -9.985 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -327.221578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.221578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.279145 (E_RNA) where: Base-Base interactions energy: -228.645 where: short stacking energy: -89.601 Base-Backbone interact. energy: -0.358 local terms energy: -98.276358 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -24.679 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: 6 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -299.588901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.588901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.781598 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -88.777 Base-Backbone interact. energy: 2.011 local terms energy: -81.462619 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -292.284691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.284691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.405997 (E_RNA) where: Base-Base interactions energy: -206.368 where: short stacking energy: -77.130 Base-Backbone interact. energy: -0.125 local terms energy: -85.913436 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -15.367 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: 4 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -253.260107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.260107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.359111 (E_RNA) where: Base-Base interactions energy: -180.262 where: short stacking energy: -71.876 Base-Backbone interact. energy: -0.470 local terms energy: -76.626337 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 4.099 (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: 5 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -282.831220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.831220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.991385 (E_RNA) where: Base-Base interactions energy: -202.704 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.331 local terms energy: -79.956263 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -17.650 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: 3 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -227.939606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.939606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.186562 (E_RNA) where: Base-Base interactions energy: -173.082 where: short stacking energy: -64.928 Base-Backbone interact. energy: 2.643 local terms energy: -67.747656 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -9.095 Dist. restrs. and SS energy: 10.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -214.440341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.440341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.476916 (E_RNA) where: Base-Base interactions energy: -151.384 where: short stacking energy: -62.710 Base-Backbone interact. energy: -0.346 local terms energy: -66.747169 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -9.501 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -18.423 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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -204.403412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.403412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.145353 (E_RNA) where: Base-Base interactions energy: -147.536 where: short stacking energy: -45.270 Base-Backbone interact. energy: 3.069 local terms energy: -60.677968 where: bonds (distance) C4'-P energy: -11.290 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.742 (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: 106 Temperature: 0.900000 Total energy: -326.190082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.190082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.273923 (E_RNA) where: Base-Base interactions energy: -233.024 where: short stacking energy: -98.969 Base-Backbone interact. energy: -0.685 local terms energy: -92.565681 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -24.251 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: 106 Temperature: 0.964286 Total energy: -284.577918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.577918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.765746 (E_RNA) where: Base-Base interactions energy: -191.294 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.035 local terms energy: -93.437087 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -16.554 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: 7 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -294.860662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.860662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.877501 (E_RNA) where: Base-Base interactions energy: -211.520 where: short stacking energy: -82.630 Base-Backbone interact. energy: -0.003 local terms energy: -83.355017 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -16.774 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: 4 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -250.535576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.535576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.284431 (E_RNA) where: Base-Base interactions energy: -178.499 where: short stacking energy: -75.804 Base-Backbone interact. energy: -0.276 local terms energy: -74.510209 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -291.588981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.588981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.752142 (E_RNA) where: Base-Base interactions energy: -207.140 where: short stacking energy: -71.056 Base-Backbone interact. energy: -0.380 local terms energy: -84.232038 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -17.385 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: 106 Temperature: 1.221429 Total energy: -243.031215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.031215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.091694 (E_RNA) where: Base-Base interactions energy: -173.224 where: short stacking energy: -69.880 Base-Backbone interact. energy: -0.423 local terms energy: -77.444530 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -10.561 Dist. restrs. and SS energy: 8.060 (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: 1 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -226.507832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.507832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.847253 (E_RNA) where: Base-Base interactions energy: -177.085 where: short stacking energy: -62.358 Base-Backbone interact. energy: -0.912 local terms energy: -48.850389 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -3.530 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -210.360795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.360795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.582382 (E_RNA) where: Base-Base interactions energy: -144.516 where: short stacking energy: -54.680 Base-Backbone interact. energy: -0.570 local terms energy: -71.496631 where: bonds (distance) C4'-P energy: -8.555 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 6.222 (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: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -327.823378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.823378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.296046 (E_RNA) where: Base-Base interactions energy: -234.102 where: short stacking energy: -96.310 Base-Backbone interact. energy: -1.840 local terms energy: -92.353774 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -293.642368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.642368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.791618 (E_RNA) where: Base-Base interactions energy: -206.695 where: short stacking energy: -81.045 Base-Backbone interact. energy: -0.316 local terms energy: -86.780755 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -16.957 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: 6 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -277.680433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.680433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.755817 (E_RNA) where: Base-Base interactions energy: -204.082 where: short stacking energy: -75.532 Base-Backbone interact. energy: -0.025 local terms energy: -73.649301 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -15.508 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -290.711465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.711465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.792472 (E_RNA) where: Base-Base interactions energy: -212.180 where: short stacking energy: -86.933 Base-Backbone interact. energy: -0.077 local terms energy: -78.535089 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -18.521 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: 4 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -250.831157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.831157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.732401 (E_RNA) where: Base-Base interactions energy: -175.802 where: short stacking energy: -66.799 Base-Backbone interact. energy: -0.178 local terms energy: -77.752062 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -237.348820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.348820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.433655 (E_RNA) where: Base-Base interactions energy: -160.647 where: short stacking energy: -60.224 Base-Backbone interact. energy: -0.945 local terms energy: -76.841812 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -230.606662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.606662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.652880 (E_RNA) where: Base-Base interactions energy: -165.179 where: short stacking energy: -54.416 Base-Backbone interact. energy: -0.515 local terms energy: -69.958760 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 5.046 (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: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -205.559931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.559931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.074823 (E_RNA) where: Base-Base interactions energy: -130.488 where: short stacking energy: -47.720 Base-Backbone interact. energy: -0.258 local terms energy: -77.329321 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -302.778454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.778454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.837371 (E_RNA) where: Base-Base interactions energy: -213.485 where: short stacking energy: -85.797 Base-Backbone interact. energy: -0.585 local terms energy: -88.766911 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -18.262 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: 8 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -329.484430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.484430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.529997 (E_RNA) where: Base-Base interactions energy: -233.313 where: short stacking energy: -86.591 Base-Backbone interact. energy: -0.717 local terms energy: -95.499976 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -23.032 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: 5 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -304.283654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.283654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.309472 (E_RNA) where: Base-Base interactions energy: -216.803 where: short stacking energy: -87.132 Base-Backbone interact. energy: -0.832 local terms energy: -86.675094 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -18.565 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: 108 Temperature: 1.092857 Total energy: -286.630334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.630334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.648741 (E_RNA) where: Base-Base interactions energy: -199.561 where: short stacking energy: -75.555 Base-Backbone interact. energy: 0.714 local terms energy: -87.801806 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -14.562 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: 108 Temperature: 1.157143 Total energy: -241.473200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.473200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.377175 (E_RNA) where: Base-Base interactions energy: -165.392 where: short stacking energy: -68.921 Base-Backbone interact. energy: -0.226 local terms energy: -76.759449 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -14.860 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: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -249.814289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.814289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.092908 (E_RNA) where: Base-Base interactions energy: -176.806 where: short stacking energy: -68.937 Base-Backbone interact. energy: -0.976 local terms energy: -74.311053 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 2.279 (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: 3 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -216.158220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.158220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.206008 (E_RNA) where: Base-Base interactions energy: -153.977 where: short stacking energy: -57.616 Base-Backbone interact. energy: -1.382 local terms energy: -67.846954 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 7.048 (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: 108 Temperature: 1.350000 Total energy: -215.994742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.994742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.896101 (E_RNA) where: Base-Base interactions energy: -141.243 where: short stacking energy: -63.109 Base-Backbone interact. energy: 1.164 local terms energy: -78.817427 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 2.901 (S_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: 109 Temperature: 0.900000 Total energy: -313.504508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.504508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.590157 (E_RNA) where: Base-Base interactions energy: -222.069 where: short stacking energy: -91.962 Base-Backbone interact. energy: 0.888 local terms energy: -92.409056 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -20.158 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: 109 Temperature: 0.964286 Total energy: -320.869901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.869901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.920076 (E_RNA) where: Base-Base interactions energy: -225.722 where: short stacking energy: -88.874 Base-Backbone interact. energy: 0.616 local terms energy: -95.813578 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -24.166 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: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -306.782244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.782244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.877491 (E_RNA) where: Base-Base interactions energy: -222.860 where: short stacking energy: -85.857 Base-Backbone interact. energy: -0.997 local terms energy: -83.020827 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -17.770 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: 109 Temperature: 1.092857 Total energy: -274.563084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.563084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.458644 (E_RNA) where: Base-Base interactions energy: -191.911 where: short stacking energy: -71.980 Base-Backbone interact. energy: -0.693 local terms energy: -82.855267 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -274.356816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.356816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.446638 (E_RNA) where: Base-Base interactions energy: -202.223 where: short stacking energy: -80.263 Base-Backbone interact. energy: -0.070 local terms energy: -72.154071 where: bonds (distance) C4'-P energy: -8.191 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -12.545 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: 4 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -251.103365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.103365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.498130 (E_RNA) where: Base-Base interactions energy: -176.416 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.317 local terms energy: -74.764872 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -15.561 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: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -216.819389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.819389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.685115 (E_RNA) where: Base-Base interactions energy: -160.573 where: short stacking energy: -66.170 Base-Backbone interact. energy: -0.960 local terms energy: -63.152417 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. 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: -229.684350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.684350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.993748 (E_RNA) where: Base-Base interactions energy: -155.116 where: short stacking energy: -60.024 Base-Backbone interact. energy: -0.893 local terms energy: -76.984655 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -327.522734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.522734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.572373 (E_RNA) where: Base-Base interactions energy: -232.808 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.399 local terms energy: -94.365240 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -21.424 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: 7 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -316.587613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.587613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.808473 (E_RNA) where: Base-Base interactions energy: -222.192 where: short stacking energy: -98.790 Base-Backbone interact. energy: -0.744 local terms energy: -93.872245 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -319.689593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.689593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.768948 (E_RNA) where: Base-Base interactions energy: -227.876 where: short stacking energy: -89.267 Base-Backbone interact. energy: 0.390 local terms energy: -92.282737 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -22.852 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: 1 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -257.214448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.214448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.260895 (E_RNA) where: Base-Base interactions energy: -183.730 where: short stacking energy: -72.115 Base-Backbone interact. energy: -0.234 local terms energy: -75.296933 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -12.498 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -258.585598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.585598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.529725 (E_RNA) where: Base-Base interactions energy: -182.220 where: short stacking energy: -77.546 Base-Backbone interact. energy: -0.306 local terms energy: -79.003693 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 2.944 (S_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: 110 Temperature: 1.221429 Total energy: -281.458182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.458182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.606834 (E_RNA) where: Base-Base interactions energy: -201.938 where: short stacking energy: -82.415 Base-Backbone interact. energy: -0.225 local terms energy: -79.444317 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -15.791 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: 2 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -219.571292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.571292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.003546 (E_RNA) where: Base-Base interactions energy: -146.132 where: short stacking energy: -61.547 Base-Backbone interact. energy: -0.812 local terms energy: -81.059325 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 8.432 (S_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: 110 Temperature: 1.350000 Total energy: -227.080040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.080040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.757505 (E_RNA) where: Base-Base interactions energy: -169.572 where: short stacking energy: -74.018 Base-Backbone interact. energy: 1.437 local terms energy: -70.622363 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 11.677 (S_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: -323.794161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.794161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.795721 (E_RNA) where: Base-Base interactions energy: -227.546 where: short stacking energy: -85.121 Base-Backbone interact. energy: -0.642 local terms energy: -95.607360 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -19.455 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: 5 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -307.529584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.529584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.578303 (E_RNA) where: Base-Base interactions energy: -212.849 where: short stacking energy: -86.688 Base-Backbone interact. energy: -0.019 local terms energy: -94.710238 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -21.641 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: 111 Temperature: 1.028571 Total energy: -294.639081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.639081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.653307 (E_RNA) where: Base-Base interactions energy: -204.049 where: short stacking energy: -75.939 Base-Backbone interact. energy: 0.933 local terms energy: -91.536769 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -273.572068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.572068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.675286 (E_RNA) where: Base-Base interactions energy: -193.378 where: short stacking energy: -77.456 Base-Backbone interact. energy: -0.239 local terms energy: -80.058778 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -18.588 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: 1 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -258.647675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.647675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.874449 (E_RNA) where: Base-Base interactions energy: -184.616 where: short stacking energy: -65.905 Base-Backbone interact. energy: -0.316 local terms energy: -74.942918 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 1.227 (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: 6 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -271.752678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.752678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.187148 (E_RNA) where: Base-Base interactions energy: -198.047 where: short stacking energy: -74.693 Base-Backbone interact. energy: -0.114 local terms energy: -74.026103 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -218.815602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.815602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.621749 (E_RNA) where: Base-Base interactions energy: -141.201 where: short stacking energy: -57.378 Base-Backbone interact. energy: -0.137 local terms energy: -79.283733 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -9.036 Dist. restrs. and SS energy: 1.806 (S_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: 111 Temperature: 1.350000 Total energy: -206.538076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.538076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.566993 (E_RNA) where: Base-Base interactions energy: -140.938 where: short stacking energy: -49.756 Base-Backbone interact. energy: -0.475 local terms energy: -70.153705 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -14.178 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: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -329.705854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.705854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.910058 (E_RNA) where: Base-Base interactions energy: -237.550 where: short stacking energy: -90.595 Base-Backbone interact. energy: -0.403 local terms energy: -91.957602 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -299.905750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.905750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.173961 (E_RNA) where: Base-Base interactions energy: -222.825 where: short stacking energy: -88.844 Base-Backbone interact. energy: 0.863 local terms energy: -78.212639 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -19.364 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: 112 Temperature: 1.028571 Total energy: -274.044801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.044801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.555803 (E_RNA) where: Base-Base interactions energy: -194.589 where: short stacking energy: -78.463 Base-Backbone interact. energy: -0.983 local terms energy: -78.983823 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -20.042 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: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -288.145091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.145091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.347500 (E_RNA) where: Base-Base interactions energy: -211.161 where: short stacking energy: -79.968 Base-Backbone interact. energy: 2.202 local terms energy: -79.388627 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -19.865 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: 6 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -276.969633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.969633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.030802 (E_RNA) where: Base-Base interactions energy: -196.599 where: short stacking energy: -76.258 Base-Backbone interact. energy: 2.995 local terms energy: -83.425949 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -11.286 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: 1 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -254.597834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.618888 (E_RNA) where: Base-Base interactions energy: -187.219 where: short stacking energy: -64.963 Base-Backbone interact. energy: -0.573 local terms energy: -66.827621 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -10.622 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -213.910506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.910506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.373586 (E_RNA) where: Base-Base interactions energy: -147.846 where: short stacking energy: -59.708 Base-Backbone interact. energy: -1.624 local terms energy: -66.903632 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -9.486 Dist. restrs. and SS energy: 2.463 (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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -229.815328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.815328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.183973 (E_RNA) where: Base-Base interactions energy: -158.211 where: short stacking energy: -49.815 Base-Backbone interact. energy: -0.204 local terms energy: -76.769261 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -331.643105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.643105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.721457 (E_RNA) where: Base-Base interactions energy: -243.478 where: short stacking energy: -93.435 Base-Backbone interact. energy: -0.250 local terms energy: -87.993093 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -23.766 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: 5 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -303.430348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.430348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.478367 (E_RNA) where: Base-Base interactions energy: -215.224 where: short stacking energy: -80.932 Base-Backbone interact. energy: -0.939 local terms energy: -87.315808 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -281.554885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.554885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.636100 (E_RNA) where: Base-Base interactions energy: -198.508 where: short stacking energy: -82.663 Base-Backbone interact. energy: -0.453 local terms energy: -82.675047 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -18.321 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: 6 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -287.252346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.252346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.334505 (E_RNA) where: Base-Base interactions energy: -209.800 where: short stacking energy: -79.878 Base-Backbone interact. energy: 0.355 local terms energy: -77.890181 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -8.218 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: 7 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -305.465414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.465414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.608996 (E_RNA) where: Base-Base interactions energy: -216.666 where: short stacking energy: -86.407 Base-Backbone interact. energy: -1.771 local terms energy: -87.172273 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -245.516451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.516451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.725994 (E_RNA) where: Base-Base interactions energy: -177.684 where: short stacking energy: -62.114 Base-Backbone interact. energy: -0.398 local terms energy: -67.643352 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -10.847 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: 113 Temperature: 1.285714 Total energy: -223.915045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.915045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.747757 (E_RNA) where: Base-Base interactions energy: -149.144 where: short stacking energy: -66.059 Base-Backbone interact. energy: -0.595 local terms energy: -79.008104 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -213.383150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.383150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.866900 (E_RNA) where: Base-Base interactions energy: -158.103 where: short stacking energy: -57.117 Base-Backbone interact. energy: 0.445 local terms energy: -59.208522 where: bonds (distance) C4'-P energy: -8.958 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 3.484 (S_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: 114 Temperature: 0.900000 Total energy: -334.972960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.972960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.972960 (E_RNA) where: Base-Base interactions energy: -236.582 where: short stacking energy: -90.660 Base-Backbone interact. energy: 0.249 local terms energy: -98.639421 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -316.096661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.096661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.110481 (E_RNA) where: Base-Base interactions energy: -231.007 where: short stacking energy: -93.513 Base-Backbone interact. energy: -0.676 local terms energy: -84.427676 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -20.711 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: 6 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -282.705768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.705768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.823189 (E_RNA) where: Base-Base interactions energy: -201.017 where: short stacking energy: -81.928 Base-Backbone interact. energy: -0.209 local terms energy: -81.597027 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -16.440 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: 114 Temperature: 1.092857 Total energy: -272.689118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.689118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.061301 (E_RNA) where: Base-Base interactions energy: -197.427 where: short stacking energy: -81.942 Base-Backbone interact. energy: -1.232 local terms energy: -74.403087 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -3.534 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -294.146409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.146409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.289142 (E_RNA) where: Base-Base interactions energy: -208.496 where: short stacking energy: -86.924 Base-Backbone interact. energy: -1.555 local terms energy: -84.238204 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -17.434 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -255.316743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.316743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.889997 (E_RNA) where: Base-Base interactions energy: -179.315 where: short stacking energy: -72.586 Base-Backbone interact. energy: -0.197 local terms energy: -76.378074 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -8.307 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: 2 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -212.142387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.142387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.481645 (E_RNA) where: Base-Base interactions energy: -148.731 where: short stacking energy: -60.472 Base-Backbone interact. energy: -0.325 local terms energy: -67.425427 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 4.339 (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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -239.840242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.840242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.711293 (E_RNA) where: Base-Base interactions energy: -159.016 where: short stacking energy: -55.025 Base-Backbone interact. energy: -0.717 local terms energy: -81.978387 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 1.871 (S_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: 115 Temperature: 0.900000 Total energy: -326.415441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.415441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.471893 (E_RNA) where: Base-Base interactions energy: -241.858 where: short stacking energy: -93.089 Base-Backbone interact. energy: -0.657 local terms energy: -83.956921 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -18.693 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: 5 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -311.654094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.654094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.703059 (E_RNA) where: Base-Base interactions energy: -222.375 where: short stacking energy: -81.742 Base-Backbone interact. energy: -0.788 local terms energy: -88.540355 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -303.498115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.498115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.601025 (E_RNA) where: Base-Base interactions energy: -223.506 where: short stacking energy: -88.042 Base-Backbone interact. energy: 0.903 local terms energy: -80.998591 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -299.931986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.931986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.043543 (E_RNA) where: Base-Base interactions energy: -212.649 where: short stacking energy: -88.108 Base-Backbone interact. energy: -0.312 local terms energy: -87.082105 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -22.527 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: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -247.410972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.410972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.650906 (E_RNA) where: Base-Base interactions energy: -175.933 where: short stacking energy: -64.577 Base-Backbone interact. energy: -0.145 local terms energy: -71.573369 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -17.177 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: 1 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -227.831792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.831792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.205502 (E_RNA) where: Base-Base interactions energy: -168.832 where: short stacking energy: -60.753 Base-Backbone interact. energy: 0.182 local terms energy: -59.555776 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -8.754 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -227.832739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.832739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.364064 (E_RNA) where: Base-Base interactions energy: -154.966 where: short stacking energy: -65.318 Base-Backbone interact. energy: -0.618 local terms energy: -74.780432 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -13.670 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: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -208.614525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.614525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.996896 (E_RNA) where: Base-Base interactions energy: -149.730 where: short stacking energy: -48.880 Base-Backbone interact. energy: 0.122 local terms energy: -67.388781 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -10.420 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -9.873 Dist. restrs. and SS energy: 8.382 (S_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: -337.298021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.298021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.335451 (E_RNA) where: Base-Base interactions energy: -243.052 where: short stacking energy: -92.034 Base-Backbone interact. energy: -0.158 local terms energy: -94.125467 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -20.994 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: 5 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -311.846273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.846273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.397677 (E_RNA) where: Base-Base interactions energy: -225.351 where: short stacking energy: -87.596 Base-Backbone interact. energy: -0.337 local terms energy: -86.709508 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -296.674809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.674809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.740109 (E_RNA) where: Base-Base interactions energy: -201.846 where: short stacking energy: -80.635 Base-Backbone interact. energy: -0.132 local terms energy: -94.762149 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -16.450 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: 6 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -297.250178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.250178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.292858 (E_RNA) where: Base-Base interactions energy: -210.971 where: short stacking energy: -90.703 Base-Backbone interact. energy: 0.287 local terms energy: -86.608924 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -16.684 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: 1 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -247.585320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.585320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.597838 (E_RNA) where: Base-Base interactions energy: -171.868 where: short stacking energy: -67.723 Base-Backbone interact. energy: -0.509 local terms energy: -75.220841 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -15.555 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: 4 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -206.202373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.202373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.561172 (E_RNA) where: Base-Base interactions energy: -138.476 where: short stacking energy: -54.263 Base-Backbone interact. energy: -0.062 local terms energy: -70.022660 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -246.108832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.108832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.406284 (E_RNA) where: Base-Base interactions energy: -164.622 where: short stacking energy: -71.064 Base-Backbone interact. energy: -0.349 local terms energy: -82.434776 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 1.297 (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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -215.821068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.821068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.150478 (E_RNA) where: Base-Base interactions energy: -150.816 where: short stacking energy: -48.417 Base-Backbone interact. energy: -0.918 local terms energy: -65.416194 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 1.329 (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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -319.366809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.366809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.720820 (E_RNA) where: Base-Base interactions energy: -223.939 where: short stacking energy: -77.242 Base-Backbone interact. energy: -0.803 local terms energy: -94.978986 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -15.994 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: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -317.971629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.971629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.017142 (E_RNA) where: Base-Base interactions energy: -225.703 where: short stacking energy: -94.928 Base-Backbone interact. energy: -0.311 local terms energy: -92.002931 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -23.887 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: 7 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -289.889228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.889228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.950384 (E_RNA) where: Base-Base interactions energy: -202.796 where: short stacking energy: -73.893 Base-Backbone interact. energy: -0.241 local terms energy: -86.913367 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -21.147 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: 117 Temperature: 1.092857 Total energy: -288.201656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.201656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.320283 (E_RNA) where: Base-Base interactions energy: -208.564 where: short stacking energy: -79.078 Base-Backbone interact. energy: -0.099 local terms energy: -79.656992 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -17.437 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: 1 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -253.716320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.716320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.848846 (E_RNA) where: Base-Base interactions energy: -175.752 where: short stacking energy: -76.872 Base-Backbone interact. energy: -0.380 local terms energy: -77.717513 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -239.632018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.632018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.753195 (E_RNA) where: Base-Base interactions energy: -168.740 where: short stacking energy: -68.092 Base-Backbone interact. energy: -0.126 local terms energy: -72.887198 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -201.183934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.183934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.320061 (E_RNA) where: Base-Base interactions energy: -138.349 where: short stacking energy: -50.752 Base-Backbone interact. energy: -1.302 local terms energy: -68.668804 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 7.136 (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: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -202.514491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.514491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.354298 (E_RNA) where: Base-Base interactions energy: -147.272 where: short stacking energy: -52.684 Base-Backbone interact. energy: -0.622 local terms energy: -58.460204 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -10.361 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 3.840 (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: 118 Temperature: 0.900000 Total energy: -320.333498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.333498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.455087 (E_RNA) where: Base-Base interactions energy: -232.787 where: short stacking energy: -89.104 Base-Backbone interact. energy: -0.090 local terms energy: -87.578399 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -19.621 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: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -312.268274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.268274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.274657 (E_RNA) where: Base-Base interactions energy: -221.011 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.821 local terms energy: -90.442271 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -20.216 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: 6 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -299.261305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.261305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.298361 (E_RNA) where: Base-Base interactions energy: -212.298 where: short stacking energy: -78.560 Base-Backbone interact. energy: -0.160 local terms energy: -86.841225 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -289.390446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.390446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.537791 (E_RNA) where: Base-Base interactions energy: -202.015 where: short stacking energy: -67.055 Base-Backbone interact. energy: -1.003 local terms energy: -86.519515 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -18.312 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: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -252.162494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.162494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.554341 (E_RNA) where: Base-Base interactions energy: -169.436 where: short stacking energy: -66.054 Base-Backbone interact. energy: -0.713 local terms energy: -82.405467 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -224.063191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.063191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.892551 (E_RNA) where: Base-Base interactions energy: -153.234 where: short stacking energy: -56.386 Base-Backbone interact. energy: -0.405 local terms energy: -74.253374 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -196.970850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.970850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.455031 (E_RNA) where: Base-Base interactions energy: -139.649 where: short stacking energy: -50.459 Base-Backbone interact. energy: 0.862 local terms energy: -58.668270 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -11.765 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -209.529249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.529249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.020846 (E_RNA) where: Base-Base interactions energy: -141.978 where: short stacking energy: -59.069 Base-Backbone interact. energy: -0.212 local terms energy: -73.831242 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -336.090017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.090017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.090017 (E_RNA) where: Base-Base interactions energy: -236.833 where: short stacking energy: -95.556 Base-Backbone interact. energy: -0.788 local terms energy: -98.468556 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -312.245625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.245625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.334279 (E_RNA) where: Base-Base interactions energy: -218.209 where: short stacking energy: -82.062 Base-Backbone interact. energy: -1.567 local terms energy: -92.558184 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -18.998 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: 6 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -288.970394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.970394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.253150 (E_RNA) where: Base-Base interactions energy: -206.346 where: short stacking energy: -81.866 Base-Backbone interact. energy: -0.154 local terms energy: -82.752353 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -17.867 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -290.702949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.702949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.224779 (E_RNA) where: Base-Base interactions energy: -205.332 where: short stacking energy: -83.774 Base-Backbone interact. energy: -0.230 local terms energy: -85.663049 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -18.689 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: 1 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -273.712609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.712609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.900035 (E_RNA) where: Base-Base interactions energy: -193.624 where: short stacking energy: -85.342 Base-Backbone interact. energy: -0.455 local terms energy: -79.821038 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -211.144720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.144720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.192052 (E_RNA) where: Base-Base interactions energy: -140.338 where: short stacking energy: -57.899 Base-Backbone interact. energy: -0.190 local terms energy: -77.664407 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 7.047 (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: 119 Temperature: 1.285714 Total energy: -208.425818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.425818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.887305 (E_RNA) where: Base-Base interactions energy: -128.741 where: short stacking energy: -50.054 Base-Backbone interact. energy: -0.633 local terms energy: -84.512963 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -14.348 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -202.581590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.581590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.976429 (E_RNA) where: Base-Base interactions energy: -140.921 where: short stacking energy: -55.379 Base-Backbone interact. energy: -0.273 local terms energy: -68.782558 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -329.184904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.184904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.407860 (E_RNA) where: Base-Base interactions energy: -235.867 where: short stacking energy: -100.858 Base-Backbone interact. energy: -0.111 local terms energy: -93.429413 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -21.038 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: 5 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -318.038175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.038175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.154117 (E_RNA) where: Base-Base interactions energy: -223.865 where: short stacking energy: -86.181 Base-Backbone interact. energy: 0.494 local terms energy: -94.783538 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -20.730 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: 6 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -300.617736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.617736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.792005 (E_RNA) where: Base-Base interactions energy: -210.488 where: short stacking energy: -77.130 Base-Backbone interact. energy: -0.014 local terms energy: -90.290151 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -18.190 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: 7 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -300.281153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.281153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.513139 (E_RNA) where: Base-Base interactions energy: -216.542 where: short stacking energy: -95.113 Base-Backbone interact. energy: -0.691 local terms energy: -83.280278 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -21.608 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: 1 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -273.807737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.807737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.895225 (E_RNA) where: Base-Base interactions energy: -196.407 where: short stacking energy: -81.434 Base-Backbone interact. energy: 0.331 local terms energy: -77.819236 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -16.794 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: 120 Temperature: 1.221429 Total energy: -197.800946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.800946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.382436 (E_RNA) where: Base-Base interactions energy: -141.868 where: short stacking energy: -47.731 Base-Backbone interact. energy: -0.148 local terms energy: -60.366131 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -11.141 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 4.581 (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: 4 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -199.147032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.147032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.989126 (E_RNA) where: Base-Base interactions energy: -136.198 where: short stacking energy: -55.842 Base-Backbone interact. energy: -0.608 local terms energy: -66.183448 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. 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: -213.960852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.960852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.902082 (E_RNA) where: Base-Base interactions energy: -142.802 where: short stacking energy: -45.801 Base-Backbone interact. energy: -0.245 local terms energy: -71.854749 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 0.941 (S_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: -325.741927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.741927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.914914 (E_RNA) where: Base-Base interactions energy: -224.094 where: short stacking energy: -98.458 Base-Backbone interact. energy: -0.151 local terms energy: -101.669906 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -23.795 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: 5 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -316.542819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.542819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.831913 (E_RNA) where: Base-Base interactions energy: -228.182 where: short stacking energy: -89.757 Base-Backbone interact. energy: -0.785 local terms energy: -87.865606 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -302.756259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.756259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.840508 (E_RNA) where: Base-Base interactions energy: -212.129 where: short stacking energy: -85.112 Base-Backbone interact. energy: -0.629 local terms energy: -90.082806 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -17.051 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: 1 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -265.211097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.211097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.505838 (E_RNA) where: Base-Base interactions energy: -187.111 where: short stacking energy: -71.818 Base-Backbone interact. energy: -0.975 local terms energy: -77.419512 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -14.337 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: 7 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -295.291976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.291976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.521275 (E_RNA) where: Base-Base interactions energy: -217.377 where: short stacking energy: -88.136 Base-Backbone interact. energy: -0.304 local terms energy: -77.839825 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -21.119 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: 4 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -218.193539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.193539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.708494 (E_RNA) where: Base-Base interactions energy: -150.150 where: short stacking energy: -58.924 Base-Backbone interact. energy: 1.367 local terms energy: -69.925407 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -6.978 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -225.180220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.180220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.432949 (E_RNA) where: Base-Base interactions energy: -169.922 where: short stacking energy: -59.694 Base-Backbone interact. energy: -0.105 local terms energy: -63.406070 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -9.474 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -199.727501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.727501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.471681 (E_RNA) where: Base-Base interactions energy: -142.676 where: short stacking energy: -52.745 Base-Backbone interact. energy: -0.818 local terms energy: -58.977582 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -3.517 tors. eta vs tors. theta energy: -9.220 Dist. restrs. and SS energy: 2.744 (S_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: 122 Temperature: 0.900000 Total energy: -332.008335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.008335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.197685 (E_RNA) where: Base-Base interactions energy: -235.347 where: short stacking energy: -100.431 Base-Backbone interact. energy: -1.496 local terms energy: -95.355502 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -24.911 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: 122 Temperature: 0.964286 Total energy: -325.931211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.931211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.962250 (E_RNA) where: Base-Base interactions energy: -226.690 where: short stacking energy: -93.593 Base-Backbone interact. energy: -0.359 local terms energy: -98.913572 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -22.827 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: 6 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -297.582806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.582806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.667883 (E_RNA) where: Base-Base interactions energy: -208.114 where: short stacking energy: -87.848 Base-Backbone interact. energy: -0.858 local terms energy: -88.695486 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -18.043 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: 122 Temperature: 1.092857 Total energy: -300.791908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.791908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.808772 (E_RNA) where: Base-Base interactions energy: -212.310 where: short stacking energy: -83.856 Base-Backbone interact. energy: -1.293 local terms energy: -87.205897 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -23.331 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: 7 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -288.310696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.310696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.514238 (E_RNA) where: Base-Base interactions energy: -206.157 where: short stacking energy: -80.220 Base-Backbone interact. energy: -1.039 local terms energy: -81.318217 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -221.948573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.948573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.642885 (E_RNA) where: Base-Base interactions energy: -159.611 where: short stacking energy: -55.775 Base-Backbone interact. energy: -0.822 local terms energy: -63.210480 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -1.563 tors. eta vs tors. theta energy: -9.660 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: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -222.994931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.994931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.969597 (E_RNA) where: Base-Base interactions energy: -160.797 where: short stacking energy: -68.674 Base-Backbone interact. energy: 2.714 local terms energy: -72.886522 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -9.930 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -13.047 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -205.096860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.096860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.433164 (E_RNA) where: Base-Base interactions energy: -146.586 where: short stacking energy: -57.403 Base-Backbone interact. energy: -1.095 local terms energy: -62.752625 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -9.911 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -14.648 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: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -328.046589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.046589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.076988 (E_RNA) where: Base-Base interactions energy: -246.071 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.332 local terms energy: -81.673341 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -322.728195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.728195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.751838 (E_RNA) where: Base-Base interactions energy: -234.835 where: short stacking energy: -91.540 Base-Backbone interact. energy: -0.119 local terms energy: -87.798232 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -22.400 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: 6 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -294.164636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.164636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.218724 (E_RNA) where: Base-Base interactions energy: -211.635 where: short stacking energy: -88.411 Base-Backbone interact. energy: 0.256 local terms energy: -82.840355 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -16.515 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: 123 Temperature: 1.092857 Total energy: -307.952985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.952985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.501155 (E_RNA) where: Base-Base interactions energy: -222.938 where: short stacking energy: -86.380 Base-Backbone interact. energy: -0.767 local terms energy: -84.795591 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -18.190 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: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -275.513710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.513710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.653515 (E_RNA) where: Base-Base interactions energy: -190.588 where: short stacking energy: -81.725 Base-Backbone interact. energy: -1.267 local terms energy: -83.798331 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -17.676 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: 3 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -231.762631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.762631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.949010 (E_RNA) where: Base-Base interactions energy: -177.318 where: short stacking energy: -69.912 Base-Backbone interact. energy: -0.506 local terms energy: -65.125034 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 11.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -222.846734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.846734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.680180 (E_RNA) where: Base-Base interactions energy: -148.038 where: short stacking energy: -62.692 Base-Backbone interact. energy: -0.453 local terms energy: -77.189866 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -12.808 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -209.980589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.980589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.610316 (E_RNA) where: Base-Base interactions energy: -141.044 where: short stacking energy: -57.629 Base-Backbone interact. energy: -0.697 local terms energy: -68.869772 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -332.573495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.573495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.644268 (E_RNA) where: Base-Base interactions energy: -235.081 where: short stacking energy: -90.829 Base-Backbone interact. energy: 2.621 local terms energy: -100.183651 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -21.052 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: 124 Temperature: 0.964286 Total energy: -329.387953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.387953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.408821 (E_RNA) where: Base-Base interactions energy: -234.946 where: short stacking energy: -93.720 Base-Backbone interact. energy: -0.999 local terms energy: -93.463986 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -25.635 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: 1 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -318.088335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.088335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.157234 (E_RNA) where: Base-Base interactions energy: -220.681 where: short stacking energy: -88.465 Base-Backbone interact. energy: -0.151 local terms energy: -97.325107 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -292.994333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.994333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.031498 (E_RNA) where: Base-Base interactions energy: -205.942 where: short stacking energy: -89.081 Base-Backbone interact. energy: -0.027 local terms energy: -87.062336 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -16.387 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: 7 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -290.127447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.127447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.229977 (E_RNA) where: Base-Base interactions energy: -201.125 where: short stacking energy: -82.460 Base-Backbone interact. energy: -0.583 local terms energy: -88.521992 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -219.439900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.439900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.766960 (E_RNA) where: Base-Base interactions energy: -158.608 where: short stacking energy: -55.147 Base-Backbone interact. energy: -1.281 local terms energy: -66.878149 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -0.798 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -226.006194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.006194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.076361 (E_RNA) where: Base-Base interactions energy: -148.247 where: short stacking energy: -56.966 Base-Backbone interact. energy: 0.747 local terms energy: -81.576726 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -192.660722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.660722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.988689 (E_RNA) where: Base-Base interactions energy: -133.969 where: short stacking energy: -48.830 Base-Backbone interact. energy: 2.508 local terms energy: -64.527293 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 3.328 (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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -330.014013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.014013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.064354 (E_RNA) where: Base-Base interactions energy: -243.235 where: short stacking energy: -95.631 Base-Backbone interact. energy: -0.593 local terms energy: -86.236305 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -23.388 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: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -324.343288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.343288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.454550 (E_RNA) where: Base-Base interactions energy: -239.627 where: short stacking energy: -99.180 Base-Backbone interact. energy: 0.091 local terms energy: -84.919205 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -26.740 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: 125 Temperature: 1.028571 Total energy: -314.293491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.293491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.308208 (E_RNA) where: Base-Base interactions energy: -225.117 where: short stacking energy: -89.282 Base-Backbone interact. energy: -0.367 local terms energy: -88.823855 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -21.397 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: 7 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -302.101106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.101106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.440514 (E_RNA) where: Base-Base interactions energy: -215.595 where: short stacking energy: -89.757 Base-Backbone interact. energy: 4.389 local terms energy: -91.234687 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -17.719 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: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -279.745863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.745863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.864609 (E_RNA) where: Base-Base interactions energy: -205.216 where: short stacking energy: -81.134 Base-Backbone interact. energy: 2.708 local terms energy: -77.357479 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -230.449873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.449873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.002432 (E_RNA) where: Base-Base interactions energy: -166.993 where: short stacking energy: -66.093 Base-Backbone interact. energy: -0.105 local terms energy: -63.903782 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -12.748 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: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -229.772934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.772934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.474440 (E_RNA) where: Base-Base interactions energy: -172.897 where: short stacking energy: -70.473 Base-Backbone interact. energy: 1.101 local terms energy: -64.678819 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -10.598 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -185.874443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.874443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.871058 (E_RNA) where: Base-Base interactions energy: -118.976 where: short stacking energy: -49.492 Base-Backbone interact. energy: 1.843 local terms energy: -74.737521 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -9.730 Dist. restrs. and SS energy: 5.997 (S_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: -333.922803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.922803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.981607 (E_RNA) where: Base-Base interactions energy: -233.876 where: short stacking energy: -93.086 Base-Backbone interact. energy: -0.815 local terms energy: -99.290547 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -329.227069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.321932 (E_RNA) where: Base-Base interactions energy: -239.303 where: short stacking energy: -95.378 Base-Backbone interact. energy: -0.734 local terms energy: -89.284505 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -23.108 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: 7 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -299.716000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.716000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.041931 (E_RNA) where: Base-Base interactions energy: -210.103 where: short stacking energy: -84.139 Base-Backbone interact. energy: -0.163 local terms energy: -89.775918 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -19.330 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: 5 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -303.383040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.383040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.498957 (E_RNA) where: Base-Base interactions energy: -218.971 where: short stacking energy: -86.847 Base-Backbone interact. energy: -0.982 local terms energy: -83.546122 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -22.200 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: 6 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -282.066835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.066835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.158035 (E_RNA) where: Base-Base interactions energy: -211.670 where: short stacking energy: -79.274 Base-Backbone interact. energy: 0.358 local terms energy: -70.846176 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -13.892 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: 2 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -224.296320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.296320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.573296 (E_RNA) where: Base-Base interactions energy: -154.706 where: short stacking energy: -51.738 Base-Backbone interact. energy: -0.400 local terms energy: -69.467186 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -232.327933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.327933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.888248 (E_RNA) where: Base-Base interactions energy: -168.218 where: short stacking energy: -73.322 Base-Backbone interact. energy: -0.341 local terms energy: -72.329186 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 8.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -206.024962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.024962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.969585 (E_RNA) where: Base-Base interactions energy: -142.834 where: short stacking energy: -45.388 Base-Backbone interact. energy: -0.200 local terms energy: -65.935292 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 2.945 (S_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: -335.607200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.607200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.634041 (E_RNA) where: Base-Base interactions energy: -241.866 where: short stacking energy: -99.778 Base-Backbone interact. energy: -0.210 local terms energy: -93.558532 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -337.837216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.837216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.043845 (E_RNA) where: Base-Base interactions energy: -249.179 where: short stacking energy: -91.772 Base-Backbone interact. energy: -0.911 local terms energy: -87.954109 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -22.365 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: 7 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -300.136262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.136262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.161444 (E_RNA) where: Base-Base interactions energy: -211.730 where: short stacking energy: -91.618 Base-Backbone interact. energy: 1.581 local terms energy: -90.012415 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -22.677 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: 5 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -303.854538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.854538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.874702 (E_RNA) where: Base-Base interactions energy: -213.644 where: short stacking energy: -81.880 Base-Backbone interact. energy: 0.742 local terms energy: -90.972923 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -20.736 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: 6 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -274.085680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.085680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.134852 (E_RNA) where: Base-Base interactions energy: -193.907 where: short stacking energy: -74.079 Base-Backbone interact. energy: -0.436 local terms energy: -79.791395 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -13.072 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: 127 Temperature: 1.221429 Total energy: -240.658810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.658810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.501190 (E_RNA) where: Base-Base interactions energy: -169.613 where: short stacking energy: -62.750 Base-Backbone interact. energy: -1.163 local terms energy: -72.725647 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -10.048 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. 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: -202.907102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.907102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.810765 (E_RNA) where: Base-Base interactions energy: -140.291 where: short stacking energy: -54.878 Base-Backbone interact. energy: 0.699 local terms energy: -66.218146 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -222.077829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.077829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.235764 (E_RNA) where: Base-Base interactions energy: -150.401 where: short stacking energy: -67.468 Base-Backbone interact. energy: -0.025 local terms energy: -76.809783 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -4.352 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -326.569331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.569331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.620848 (E_RNA) where: Base-Base interactions energy: -238.648 where: short stacking energy: -92.303 Base-Backbone interact. energy: -0.213 local terms energy: -87.759897 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -22.217 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: 8 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -316.751768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.751768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.775635 (E_RNA) where: Base-Base interactions energy: -231.453 where: short stacking energy: -89.010 Base-Backbone interact. energy: -0.395 local terms energy: -84.927311 where: bonds (distance) C4'-P energy: -10.275 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -323.765879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.765879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.835688 (E_RNA) where: Base-Base interactions energy: -231.282 where: short stacking energy: -88.190 Base-Backbone interact. energy: -0.653 local terms energy: -91.900815 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -24.020 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: 128 Temperature: 1.092857 Total energy: -287.308290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.308290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.378787 (E_RNA) where: Base-Base interactions energy: -207.300 where: short stacking energy: -85.512 Base-Backbone interact. energy: -0.086 local terms energy: -79.992910 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -17.822 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: 128 Temperature: 1.157143 Total energy: -243.558969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.558969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.358698 (E_RNA) where: Base-Base interactions energy: -173.688 where: short stacking energy: -61.607 Base-Backbone interact. energy: -1.162 local terms energy: -71.508405 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 2.800 (S_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: 128 Temperature: 1.221429 Total energy: -262.144647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.144647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.186346 (E_RNA) where: Base-Base interactions energy: -191.991 where: short stacking energy: -71.268 Base-Backbone interact. energy: -0.385 local terms energy: -69.810206 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -221.916922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.916922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.113026 (E_RNA) where: Base-Base interactions energy: -151.575 where: short stacking energy: -69.889 Base-Backbone interact. energy: -0.705 local terms energy: -73.833110 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 4.196 (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: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -199.630341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.630341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.073674 (E_RNA) where: Base-Base interactions energy: -140.982 where: short stacking energy: -44.432 Base-Backbone interact. energy: -0.176 local terms energy: -63.915322 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -9.733 Dist. restrs. and SS energy: 5.443 (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: 129 Temperature: 0.900000 Total energy: -332.395258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.395258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.500792 (E_RNA) where: Base-Base interactions energy: -239.695 where: short stacking energy: -91.669 Base-Backbone interact. energy: -0.356 local terms energy: -92.449141 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -20.915 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: 5 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -312.601482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.601482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.850620 (E_RNA) where: Base-Base interactions energy: -224.981 where: short stacking energy: -88.069 Base-Backbone interact. energy: -0.354 local terms energy: -87.515741 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -307.510345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.510345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.543488 (E_RNA) where: Base-Base interactions energy: -227.266 where: short stacking energy: -83.592 Base-Backbone interact. energy: -1.277 local terms energy: -79.000050 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -18.540 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: 7 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -287.476973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.476973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.611941 (E_RNA) where: Base-Base interactions energy: -201.460 where: short stacking energy: -80.484 Base-Backbone interact. energy: -0.416 local terms energy: -85.735961 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -19.601 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: 3 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -221.076786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.076786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.849535 (E_RNA) where: Base-Base interactions energy: -147.142 where: short stacking energy: -65.821 Base-Backbone interact. energy: -0.856 local terms energy: -81.851986 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -9.915 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -17.726 Dist. restrs. and SS energy: 8.773 (S_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: 129 Temperature: 1.221429 Total energy: -260.599823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.599823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.816452 (E_RNA) where: Base-Base interactions energy: -186.683 where: short stacking energy: -74.657 Base-Backbone interact. energy: -0.294 local terms energy: -73.839406 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -10.292 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: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -204.632057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.632057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.053571 (E_RNA) where: Base-Base interactions energy: -140.592 where: short stacking energy: -60.385 Base-Backbone interact. energy: -1.440 local terms energy: -67.022486 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 4.422 (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: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -188.595799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.595799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.322743 (E_RNA) where: Base-Base interactions energy: -145.032 where: short stacking energy: -52.291 Base-Backbone interact. energy: -0.952 local terms energy: -46.337971 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -3.284 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -324.050375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.050375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.339961 (E_RNA) where: Base-Base interactions energy: -230.347 where: short stacking energy: -82.270 Base-Backbone interact. energy: 0.348 local terms energy: -94.340297 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -19.205 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: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -312.307896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.307896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.451677 (E_RNA) where: Base-Base interactions energy: -228.602 where: short stacking energy: -87.749 Base-Backbone interact. energy: -0.229 local terms energy: -83.620698 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -304.050663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.050663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.054617 (E_RNA) where: Base-Base interactions energy: -222.515 where: short stacking energy: -72.583 Base-Backbone interact. energy: -0.906 local terms energy: -80.633939 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -14.618 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: 7 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -288.212506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.212506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.323363 (E_RNA) where: Base-Base interactions energy: -204.552 where: short stacking energy: -78.618 Base-Backbone interact. energy: 0.236 local terms energy: -84.007813 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -21.328 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: 6 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -268.952729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.952729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.178982 (E_RNA) where: Base-Base interactions energy: -191.546 where: short stacking energy: -69.299 Base-Backbone interact. energy: -1.723 local terms energy: -75.909057 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -215.044801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.044801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.308364 (E_RNA) where: Base-Base interactions energy: -152.379 where: short stacking energy: -55.777 Base-Backbone interact. energy: -0.703 local terms energy: -71.226110 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -9.293 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -199.275836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.275836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.587528 (E_RNA) where: Base-Base interactions energy: -128.677 where: short stacking energy: -41.537 Base-Backbone interact. energy: 0.222 local terms energy: -76.132966 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -13.493 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -203.910330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.910330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.967548 (E_RNA) where: Base-Base interactions energy: -144.659 where: short stacking energy: -64.529 Base-Backbone interact. energy: 2.140 local terms energy: -64.448348 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -9.597 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -12.522 Dist. restrs. and SS energy: 3.057 (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: 131 Temperature: 0.900000 Total energy: -330.230420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.230420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.329610 (E_RNA) where: Base-Base interactions energy: -245.267 where: short stacking energy: -91.874 Base-Backbone interact. energy: 3.123 local terms energy: -88.185681 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -18.920 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: 5 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -317.189354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.189354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.462948 (E_RNA) where: Base-Base interactions energy: -233.026 where: short stacking energy: -90.815 Base-Backbone interact. energy: -0.357 local terms energy: -84.080401 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -319.410893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.410893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.481104 (E_RNA) where: Base-Base interactions energy: -224.711 where: short stacking energy: -90.989 Base-Backbone interact. energy: -0.350 local terms energy: -94.419426 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -23.268 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: 131 Temperature: 1.092857 Total energy: -294.105000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.105000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.105000 (E_RNA) where: Base-Base interactions energy: -206.865 where: short stacking energy: -82.103 Base-Backbone interact. energy: -1.008 local terms energy: -86.231730 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -20.590 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -272.807543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.807543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.985608 (E_RNA) where: Base-Base interactions energy: -187.748 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.634 local terms energy: -84.603513 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -12.662 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: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -233.090979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.090979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.888181 (E_RNA) where: Base-Base interactions energy: -181.782 where: short stacking energy: -66.965 Base-Backbone interact. energy: 0.800 local terms energy: -57.906917 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -2.336 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 5.797 (S_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: 131 Temperature: 1.285714 Total energy: -185.935696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.935696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.780975 (E_RNA) where: Base-Base interactions energy: -127.426 where: short stacking energy: -51.450 Base-Backbone interact. energy: -0.460 local terms energy: -70.894707 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 12.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -187.068917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.068917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.446921 (E_RNA) where: Base-Base interactions energy: -114.103 where: short stacking energy: -43.233 Base-Backbone interact. energy: -0.388 local terms energy: -74.955738 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 2.378 (S_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: -329.898549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.898549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.937189 (E_RNA) where: Base-Base interactions energy: -231.670 where: short stacking energy: -92.016 Base-Backbone interact. energy: -0.466 local terms energy: -97.801052 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -22.200 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: 132 Temperature: 0.964286 Total energy: -329.781616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.781616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.063128 (E_RNA) where: Base-Base interactions energy: -241.065 where: short stacking energy: -95.298 Base-Backbone interact. energy: -0.710 local terms energy: -88.288571 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -313.075058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.075058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.091615 (E_RNA) where: Base-Base interactions energy: -224.751 where: short stacking energy: -95.108 Base-Backbone interact. energy: -0.413 local terms energy: -87.927628 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -22.691 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: 7 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -290.923658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.923658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.254653 (E_RNA) where: Base-Base interactions energy: -209.740 where: short stacking energy: -86.797 Base-Backbone interact. energy: -0.973 local terms energy: -80.541296 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -19.317 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: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -245.440073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.440073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.744458 (E_RNA) where: Base-Base interactions energy: -170.470 where: short stacking energy: -63.239 Base-Backbone interact. energy: 0.529 local terms energy: -80.803241 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -255.998232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.998232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.139059 (E_RNA) where: Base-Base interactions energy: -182.479 where: short stacking energy: -67.176 Base-Backbone interact. energy: -0.389 local terms energy: -73.270853 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -13.186 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: 2 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -209.827605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.827605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.160666 (E_RNA) where: Base-Base interactions energy: -138.073 where: short stacking energy: -59.082 Base-Backbone interact. energy: -1.153 local terms energy: -72.934839 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -17.344 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -184.694505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.694505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.198166 (E_RNA) where: Base-Base interactions energy: -124.646 where: short stacking energy: -41.779 Base-Backbone interact. energy: -1.650 local terms energy: -65.901926 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 7.504 (S_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: -329.177864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.177864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.199065 (E_RNA) where: Base-Base interactions energy: -240.141 where: short stacking energy: -95.819 Base-Backbone interact. energy: -0.479 local terms energy: -88.579428 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -21.764 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: 1 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -330.872954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.872954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.941911 (E_RNA) where: Base-Base interactions energy: -242.376 where: short stacking energy: -97.399 Base-Backbone interact. energy: 1.868 local terms energy: -90.434418 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -25.013 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: 8 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -313.539906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.539906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.687647 (E_RNA) where: Base-Base interactions energy: -220.595 where: short stacking energy: -79.995 Base-Backbone interact. energy: -0.419 local terms energy: -92.673410 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -18.698 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: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -302.269123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.269123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.412686 (E_RNA) where: Base-Base interactions energy: -213.974 where: short stacking energy: -83.046 Base-Backbone interact. energy: 0.338 local terms energy: -88.777383 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -256.191189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.191189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.411289 (E_RNA) where: Base-Base interactions energy: -180.935 where: short stacking energy: -76.426 Base-Backbone interact. energy: -1.233 local terms energy: -79.243286 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -252.398078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.398078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.505377 (E_RNA) where: Base-Base interactions energy: -178.455 where: short stacking energy: -71.544 Base-Backbone interact. energy: -0.083 local terms energy: -73.968161 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -13.644 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: 2 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -196.094628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.094628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.361741 (E_RNA) where: Base-Base interactions energy: -135.020 where: short stacking energy: -57.373 Base-Backbone interact. energy: 0.065 local terms energy: -66.406077 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -0.410 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 5.267 (S_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: 133 Temperature: 1.350000 Total energy: -196.063188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.063188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.728130 (E_RNA) where: Base-Base interactions energy: -134.549 where: short stacking energy: -53.581 Base-Backbone interact. energy: -0.747 local terms energy: -62.432169 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -341.581455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.581455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.636506 (E_RNA) where: Base-Base interactions energy: -250.478 where: short stacking energy: -103.818 Base-Backbone interact. energy: -0.802 local terms energy: -90.355989 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -23.706 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: 134 Temperature: 0.964286 Total energy: -328.385759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.385759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.407350 (E_RNA) where: Base-Base interactions energy: -239.269 where: short stacking energy: -100.626 Base-Backbone interact. energy: -0.803 local terms energy: -88.334652 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -23.155 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: 134 Temperature: 1.028571 Total energy: -324.927700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.927700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.973496 (E_RNA) where: Base-Base interactions energy: -233.476 where: short stacking energy: -98.281 Base-Backbone interact. energy: 0.795 local terms energy: -92.292195 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -23.714 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: 7 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -298.652618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.652618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.662713 (E_RNA) where: Base-Base interactions energy: -215.307 where: short stacking energy: -86.029 Base-Backbone interact. energy: 1.270 local terms energy: -84.625854 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -270.967029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.967029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.018746 (E_RNA) where: Base-Base interactions energy: -190.038 where: short stacking energy: -76.810 Base-Backbone interact. energy: -0.342 local terms energy: -80.639528 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -16.420 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: 4 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -245.130663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.130663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.388253 (E_RNA) where: Base-Base interactions energy: -169.557 where: short stacking energy: -73.704 Base-Backbone interact. energy: 1.593 local terms energy: -82.424025 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 5.258 (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: 3 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -229.949697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.949697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.957243 (E_RNA) where: Base-Base interactions energy: -149.684 where: short stacking energy: -60.849 Base-Backbone interact. energy: -0.345 local terms energy: -81.927936 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -201.012291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.012291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.879020 (E_RNA) where: Base-Base interactions energy: -148.067 where: short stacking energy: -63.876 Base-Backbone interact. energy: -0.103 local terms energy: -59.708700 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -334.245332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.245332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.296955 (E_RNA) where: Base-Base interactions energy: -239.659 where: short stacking energy: -88.976 Base-Backbone interact. energy: -0.594 local terms energy: -94.044779 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -20.355 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: 135 Temperature: 0.964286 Total energy: -323.825333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.825333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.864136 (E_RNA) where: Base-Base interactions energy: -229.551 where: short stacking energy: -92.307 Base-Backbone interact. energy: -0.253 local terms energy: -94.060237 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -25.796 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: 8 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -313.661965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.661965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.706994 (E_RNA) where: Base-Base interactions energy: -231.309 where: short stacking energy: -90.515 Base-Backbone interact. energy: -0.455 local terms energy: -81.943099 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -17.637 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: 7 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -295.037764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.037764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.151722 (E_RNA) where: Base-Base interactions energy: -205.221 where: short stacking energy: -77.381 Base-Backbone interact. energy: -0.578 local terms energy: -89.352229 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -21.562 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: 135 Temperature: 1.157143 Total energy: -249.962365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.962365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.251990 (E_RNA) where: Base-Base interactions energy: -170.947 where: short stacking energy: -63.046 Base-Backbone interact. energy: -0.923 local terms energy: -78.381995 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: -9.196 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: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -244.483631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.483631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.327192 (E_RNA) where: Base-Base interactions energy: -162.429 where: short stacking energy: -55.717 Base-Backbone interact. energy: 0.254 local terms energy: -83.151369 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -227.108283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.108283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.001397 (E_RNA) where: Base-Base interactions energy: -163.191 where: short stacking energy: -63.139 Base-Backbone interact. energy: 0.085 local terms energy: -67.895700 where: bonds (distance) C4'-P energy: -9.119 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 3.893 (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: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -212.097161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.097161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.582263 (E_RNA) where: Base-Base interactions energy: -140.660 where: short stacking energy: -53.081 Base-Backbone interact. energy: -0.512 local terms energy: -78.410466 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 7.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -341.878829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.878829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.939883 (E_RNA) where: Base-Base interactions energy: -252.306 where: short stacking energy: -88.383 Base-Backbone interact. energy: 2.953 local terms energy: -92.586718 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -325.146855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.146855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.235446 (E_RNA) where: Base-Base interactions energy: -239.403 where: short stacking energy: -100.601 Base-Backbone interact. energy: -0.662 local terms energy: -85.170004 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -10.017 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -23.952 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: 136 Temperature: 1.028571 Total energy: -316.465357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.465357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.502371 (E_RNA) where: Base-Base interactions energy: -228.677 where: short stacking energy: -88.782 Base-Backbone interact. energy: -0.335 local terms energy: -87.490344 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -298.296681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.296681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.345345 (E_RNA) where: Base-Base interactions energy: -215.451 where: short stacking energy: -80.787 Base-Backbone interact. energy: -0.338 local terms energy: -82.555635 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -17.009 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: 3 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -234.974978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.974978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.146374 (E_RNA) where: Base-Base interactions energy: -157.067 where: short stacking energy: -54.454 Base-Backbone interact. energy: -0.816 local terms energy: -77.263582 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -6.013 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: 6 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -239.181570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.181570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.210702 (E_RNA) where: Base-Base interactions energy: -171.576 where: short stacking energy: -64.122 Base-Backbone interact. energy: -0.052 local terms energy: -67.582443 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -218.062208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.062208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.178652 (E_RNA) where: Base-Base interactions energy: -151.785 where: short stacking energy: -61.469 Base-Backbone interact. energy: -0.519 local terms energy: -74.874879 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 9.116 (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: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -221.089857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.089857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.385304 (E_RNA) where: Base-Base interactions energy: -156.118 where: short stacking energy: -60.067 Base-Backbone interact. energy: -0.941 local terms energy: -69.326485 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -341.074745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.074745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.199488 (E_RNA) where: Base-Base interactions energy: -243.753 where: short stacking energy: -87.085 Base-Backbone interact. energy: -0.180 local terms energy: -97.266825 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -324.839219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.839219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.969394 (E_RNA) where: Base-Base interactions energy: -234.508 where: short stacking energy: -93.979 Base-Backbone interact. energy: -0.130 local terms energy: -90.331410 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -308.290794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.290794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.582342 (E_RNA) where: Base-Base interactions energy: -230.228 where: short stacking energy: -88.775 Base-Backbone interact. energy: -0.182 local terms energy: -78.172476 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -22.271 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: 7 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -310.263487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.263487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.355604 (E_RNA) where: Base-Base interactions energy: -223.230 where: short stacking energy: -89.254 Base-Backbone interact. energy: -0.452 local terms energy: -86.674424 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -22.112 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: 3 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -247.210947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.210947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.226163 (E_RNA) where: Base-Base interactions energy: -191.798 where: short stacking energy: -72.055 Base-Backbone interact. energy: -0.111 local terms energy: -55.317407 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -1.583 tors. eta vs tors. theta energy: -7.347 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: 6 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -249.577114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.577114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.655540 (E_RNA) where: Base-Base interactions energy: -182.359 where: short stacking energy: -70.536 Base-Backbone interact. energy: -0.135 local terms energy: -67.161513 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -12.685 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: 137 Temperature: 1.285714 Total energy: -215.854988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.854988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.118388 (E_RNA) where: Base-Base interactions energy: -147.353 where: short stacking energy: -61.337 Base-Backbone interact. energy: -0.440 local terms energy: -76.325550 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -224.513401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.513401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.125725 (E_RNA) where: Base-Base interactions energy: -163.471 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.028 local terms energy: -67.626570 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -344.172863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.172863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.234522 (E_RNA) where: Base-Base interactions energy: -245.610 where: short stacking energy: -90.662 Base-Backbone interact. energy: -0.353 local terms energy: -98.270755 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -20.554 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: 138 Temperature: 0.964286 Total energy: -324.698214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.698214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.930992 (E_RNA) where: Base-Base interactions energy: -231.201 where: short stacking energy: -93.809 Base-Backbone interact. energy: -0.522 local terms energy: -93.207531 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -19.369 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: 7 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -328.579682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.579682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.587155 (E_RNA) where: Base-Base interactions energy: -229.404 where: short stacking energy: -98.840 Base-Backbone interact. energy: -1.027 local terms energy: -98.156129 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -304.245643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.245643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.448520 (E_RNA) where: Base-Base interactions energy: -225.690 where: short stacking energy: -86.403 Base-Backbone interact. energy: -0.206 local terms energy: -78.551841 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -20.311 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: 3 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -251.373897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.373897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.497869 (E_RNA) where: Base-Base interactions energy: -173.223 where: short stacking energy: -60.340 Base-Backbone interact. energy: -1.791 local terms energy: -76.483648 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -12.386 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: 138 Temperature: 1.221429 Total energy: -243.721898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.721898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.950142 (E_RNA) where: Base-Base interactions energy: -167.549 where: short stacking energy: -62.701 Base-Backbone interact. energy: -0.171 local terms energy: -76.230688 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -204.225509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.225509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.982526 (E_RNA) where: Base-Base interactions energy: -149.644 where: short stacking energy: -61.048 Base-Backbone interact. energy: -0.004 local terms energy: -60.334756 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -10.237 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 5.757 (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: 138 Temperature: 1.350000 Total energy: -210.665776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.665776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.227247 (E_RNA) where: Base-Base interactions energy: -151.817 where: short stacking energy: -58.159 Base-Backbone interact. energy: -0.296 local terms energy: -65.114100 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -352.755652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.755652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.872814 (E_RNA) where: Base-Base interactions energy: -257.588 where: short stacking energy: -96.887 Base-Backbone interact. energy: -0.790 local terms energy: -94.495144 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -328.303742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.303742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.375922 (E_RNA) where: Base-Base interactions energy: -226.368 where: short stacking energy: -98.148 Base-Backbone interact. energy: -0.229 local terms energy: -101.778937 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -25.841 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: 8 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -322.723281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.723281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.824540 (E_RNA) where: Base-Base interactions energy: -230.501 where: short stacking energy: -93.590 Base-Backbone interact. energy: -0.436 local terms energy: -91.888203 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -295.971728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.971728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.984371 (E_RNA) where: Base-Base interactions energy: -220.315 where: short stacking energy: -83.044 Base-Backbone interact. energy: -0.319 local terms energy: -75.349966 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -15.242 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: 3 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -264.141072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.141072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.356949 (E_RNA) where: Base-Base interactions energy: -188.290 where: short stacking energy: -79.414 Base-Backbone interact. energy: 3.013 local terms energy: -79.079531 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -14.436 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: 6 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -266.890179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.890179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.890179 (E_RNA) where: Base-Base interactions energy: -178.711 where: short stacking energy: -62.843 Base-Backbone interact. energy: -0.488 local terms energy: -87.691201 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -212.931769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.931769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.659432 (E_RNA) where: Base-Base interactions energy: -148.883 where: short stacking energy: -50.088 Base-Backbone interact. energy: -0.041 local terms energy: -67.735369 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -219.494032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.494032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.048054 (E_RNA) where: Base-Base interactions energy: -147.267 where: short stacking energy: -58.013 Base-Backbone interact. energy: -0.377 local terms energy: -76.404289 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -346.730979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.730979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.740294 (E_RNA) where: Base-Base interactions energy: -260.764 where: short stacking energy: -100.046 Base-Backbone interact. energy: -0.334 local terms energy: -85.641858 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -24.312 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: 7 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -327.989415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.989415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.151923 (E_RNA) where: Base-Base interactions energy: -236.507 where: short stacking energy: -99.555 Base-Backbone interact. energy: -0.476 local terms energy: -91.168216 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -339.492056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.492056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.788845 (E_RNA) where: Base-Base interactions energy: -240.837 where: short stacking energy: -98.528 Base-Backbone interact. energy: -0.351 local terms energy: -98.600958 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -23.072 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: 5 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -301.360203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.360203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.429076 (E_RNA) where: Base-Base interactions energy: -220.164 where: short stacking energy: -93.820 Base-Backbone interact. energy: -0.912 local terms energy: -80.353332 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -265.447854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.447854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.744610 (E_RNA) where: Base-Base interactions energy: -187.096 where: short stacking energy: -78.967 Base-Backbone interact. energy: -0.630 local terms energy: -78.018572 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -247.503661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.503661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.507943 (E_RNA) where: Base-Base interactions energy: -178.366 where: short stacking energy: -67.733 Base-Backbone interact. energy: -0.613 local terms energy: -68.528809 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -12.217 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: 2 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -220.587988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.587988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.176173 (E_RNA) where: Base-Base interactions energy: -150.756 where: short stacking energy: -58.687 Base-Backbone interact. energy: -0.926 local terms energy: -72.494327 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -10.689 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -211.734341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.734341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.908943 (E_RNA) where: Base-Base interactions energy: -155.840 where: short stacking energy: -52.800 Base-Backbone interact. energy: -0.270 local terms energy: -55.799044 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -8.366 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -9.081 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: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -348.287312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.287312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.303020 (E_RNA) where: Base-Base interactions energy: -254.671 where: short stacking energy: -93.680 Base-Backbone interact. energy: -0.651 local terms energy: -92.981491 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -21.699 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: 141 Temperature: 0.964286 Total energy: -313.823772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.823772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.030712 (E_RNA) where: Base-Base interactions energy: -219.113 where: short stacking energy: -88.082 Base-Backbone interact. energy: -0.664 local terms energy: -94.253585 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -21.173 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: 8 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -319.024312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.024312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.179507 (E_RNA) where: Base-Base interactions energy: -231.875 where: short stacking energy: -97.302 Base-Backbone interact. energy: -0.617 local terms energy: -86.687145 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -23.219 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: 5 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -301.067012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.067012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.144687 (E_RNA) where: Base-Base interactions energy: -208.036 where: short stacking energy: -76.057 Base-Backbone interact. energy: -0.396 local terms energy: -92.712295 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -258.110637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.110637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.296454 (E_RNA) where: Base-Base interactions energy: -172.282 where: short stacking energy: -62.591 Base-Backbone interact. energy: -0.135 local terms energy: -85.879022 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -13.306 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: 3 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -235.046808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.046808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.342608 (E_RNA) where: Base-Base interactions energy: -169.057 where: short stacking energy: -58.370 Base-Backbone interact. energy: -1.165 local terms energy: -65.120804 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -9.484 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: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -195.822486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.822486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.802747 (E_RNA) where: Base-Base interactions energy: -130.525 where: short stacking energy: -49.957 Base-Backbone interact. energy: -0.593 local terms energy: -68.684153 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -10.954 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -234.067154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.067154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.645674 (E_RNA) where: Base-Base interactions energy: -169.926 where: short stacking energy: -65.916 Base-Backbone interact. energy: -0.462 local terms energy: -64.257724 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -10.772 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -348.166465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.166465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.265810 (E_RNA) where: Base-Base interactions energy: -252.996 where: short stacking energy: -95.514 Base-Backbone interact. energy: -2.660 local terms energy: -92.609972 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -22.489 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: 7 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -323.121200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.121200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.235121 (E_RNA) where: Base-Base interactions energy: -228.588 where: short stacking energy: -91.953 Base-Backbone interact. energy: -0.131 local terms energy: -94.516139 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -20.092 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: 5 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -306.307548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.307548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.474313 (E_RNA) where: Base-Base interactions energy: -213.889 where: short stacking energy: -88.946 Base-Backbone interact. energy: -0.432 local terms energy: -92.153250 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -22.212 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: 8 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -318.250555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.250555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.309018 (E_RNA) where: Base-Base interactions energy: -228.873 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.292 local terms energy: -89.144155 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -21.226 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: 142 Temperature: 1.157143 Total energy: -277.928766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.928766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.964369 (E_RNA) where: Base-Base interactions energy: -192.819 where: short stacking energy: -74.575 Base-Backbone interact. energy: -0.236 local terms energy: -84.909098 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -264.189342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.189342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.189342 (E_RNA) where: Base-Base interactions energy: -188.603 where: short stacking energy: -70.830 Base-Backbone interact. energy: 0.392 local terms energy: -75.978094 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -243.448135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.448135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.725839 (E_RNA) where: Base-Base interactions energy: -171.552 where: short stacking energy: -64.320 Base-Backbone interact. energy: -0.178 local terms energy: -71.995091 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -204.833257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.833257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.538037 (E_RNA) where: Base-Base interactions energy: -137.828 where: short stacking energy: -53.441 Base-Backbone interact. energy: -0.462 local terms energy: -69.248810 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -347.339427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.339427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.402154 (E_RNA) where: Base-Base interactions energy: -258.284 where: short stacking energy: -101.560 Base-Backbone interact. energy: -1.228 local terms energy: -87.890555 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -318.354461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.354461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.373034 (E_RNA) where: Base-Base interactions energy: -229.658 where: short stacking energy: -89.641 Base-Backbone interact. energy: -1.147 local terms energy: -87.568146 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -21.312 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: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -307.151400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.151400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.181842 (E_RNA) where: Base-Base interactions energy: -228.526 where: short stacking energy: -96.887 Base-Backbone interact. energy: -0.038 local terms energy: -78.617952 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -326.588839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.588839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.786070 (E_RNA) where: Base-Base interactions energy: -231.081 where: short stacking energy: -89.158 Base-Backbone interact. energy: 0.510 local terms energy: -96.215191 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -23.406 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: 6 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -268.470489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.470489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.591847 (E_RNA) where: Base-Base interactions energy: -191.717 where: short stacking energy: -76.478 Base-Backbone interact. energy: 0.504 local terms energy: -77.379102 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -12.357 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -271.606487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.606487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.606487 (E_RNA) where: Base-Base interactions energy: -203.288 where: short stacking energy: -76.639 Base-Backbone interact. energy: 2.484 local terms energy: -70.802845 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -249.673465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.673465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.076195 (E_RNA) where: Base-Base interactions energy: -173.419 where: short stacking energy: -70.582 Base-Backbone interact. energy: -1.128 local terms energy: -75.529319 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -13.390 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -195.629376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.629376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.669024 (E_RNA) where: Base-Base interactions energy: -141.591 where: short stacking energy: -57.330 Base-Backbone interact. energy: 6.789 local terms energy: -62.866737 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -349.514161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.514161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.629517 (E_RNA) where: Base-Base interactions energy: -255.410 where: short stacking energy: -96.798 Base-Backbone interact. energy: -0.673 local terms energy: -93.546223 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -320.293119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.293119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.532888 (E_RNA) where: Base-Base interactions energy: -227.802 where: short stacking energy: -88.170 Base-Backbone interact. energy: 0.226 local terms energy: -92.956823 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -22.924 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: 144 Temperature: 1.028571 Total energy: -320.674461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.674461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.054796 (E_RNA) where: Base-Base interactions energy: -227.728 where: short stacking energy: -91.933 Base-Backbone interact. energy: -0.280 local terms energy: -93.046758 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -22.204 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: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -327.145949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.145949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.168544 (E_RNA) where: Base-Base interactions energy: -236.734 where: short stacking energy: -103.524 Base-Backbone interact. energy: -0.565 local terms energy: -89.869311 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -269.472287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.472287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.606800 (E_RNA) where: Base-Base interactions energy: -197.593 where: short stacking energy: -84.191 Base-Backbone interact. energy: 0.929 local terms energy: -72.942963 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -14.780 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: 6 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -278.222490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.222490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.377880 (E_RNA) where: Base-Base interactions energy: -202.477 where: short stacking energy: -79.407 Base-Backbone interact. energy: -0.036 local terms energy: -75.864994 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -13.633 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: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -231.598370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.598370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.611173 (E_RNA) where: Base-Base interactions energy: -175.414 where: short stacking energy: -70.403 Base-Backbone interact. energy: 2.155 local terms energy: -58.352681 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -1.965 tors. eta vs tors. theta energy: -15.808 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: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -189.446607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.446607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.373755 (E_RNA) where: Base-Base interactions energy: -133.276 where: short stacking energy: -44.635 Base-Backbone interact. energy: -0.198 local terms energy: -56.899719 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -7.987 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: 145 Temperature: 0.900000 Total energy: -346.616815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.616815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.631380 (E_RNA) where: Base-Base interactions energy: -252.211 where: short stacking energy: -93.239 Base-Backbone interact. energy: -1.075 local terms energy: -93.345552 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -22.806 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: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -342.078103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.078103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.440760 (E_RNA) where: Base-Base interactions energy: -246.066 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.941 local terms energy: -95.434169 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -23.365 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: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -314.952146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.952146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.007696 (E_RNA) where: Base-Base interactions energy: -220.208 where: short stacking energy: -79.104 Base-Backbone interact. energy: -0.342 local terms energy: -94.457410 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -17.945 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: 5 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -313.177627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.177627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.231454 (E_RNA) where: Base-Base interactions energy: -230.729 where: short stacking energy: -103.014 Base-Backbone interact. energy: -0.093 local terms energy: -82.410267 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -284.110230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.110230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.154646 (E_RNA) where: Base-Base interactions energy: -206.427 where: short stacking energy: -85.125 Base-Backbone interact. energy: -0.347 local terms energy: -77.379945 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -14.363 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: 3 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -234.384405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.384405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.039827 (E_RNA) where: Base-Base interactions energy: -164.687 where: short stacking energy: -66.354 Base-Backbone interact. energy: -1.095 local terms energy: -71.257146 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 2.655 (S_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: 145 Temperature: 1.285714 Total energy: -262.620857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.620857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.632828 (E_RNA) where: Base-Base interactions energy: -190.744 where: short stacking energy: -69.115 Base-Backbone interact. energy: -0.994 local terms energy: -70.894085 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -15.986 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: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -188.347672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.347672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.204702 (E_RNA) where: Base-Base interactions energy: -135.297 where: short stacking energy: -48.042 Base-Backbone interact. energy: -0.338 local terms energy: -61.569864 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 8.857 (S_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: 146 Temperature: 0.900000 Total energy: -354.703935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.703935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.765446 (E_RNA) where: Base-Base interactions energy: -251.748 where: short stacking energy: -99.945 Base-Backbone interact. energy: -0.554 local terms energy: -102.463858 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -24.049 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: 1 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -317.429186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.429186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.441928 (E_RNA) where: Base-Base interactions energy: -231.953 where: short stacking energy: -88.881 Base-Backbone interact. energy: -0.983 local terms energy: -84.505246 where: bonds (distance) C4'-P energy: -9.605 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -21.030 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: 7 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -315.059233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.059233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.077337 (E_RNA) where: Base-Base interactions energy: -225.569 where: short stacking energy: -90.328 Base-Backbone interact. energy: -0.834 local terms energy: -88.674094 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -293.986023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.986023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.251640 (E_RNA) where: Base-Base interactions energy: -209.073 where: short stacking energy: -83.076 Base-Backbone interact. energy: -0.183 local terms energy: -84.994982 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -19.741 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: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -269.611156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.611156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.690549 (E_RNA) where: Base-Base interactions energy: -190.715 where: short stacking energy: -79.464 Base-Backbone interact. energy: -0.455 local terms energy: -78.520820 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -16.521 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: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -252.505494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.505494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.211840 (E_RNA) where: Base-Base interactions energy: -179.054 where: short stacking energy: -69.598 Base-Backbone interact. energy: -0.715 local terms energy: -73.442422 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 0.706 (S_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: -248.311562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.311562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.748927 (E_RNA) where: Base-Base interactions energy: -194.678 where: short stacking energy: -70.700 Base-Backbone interact. energy: 0.128 local terms energy: -54.199171 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -6.200 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -1.111 tors. eta vs tors. theta energy: -12.232 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: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -199.527438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.527438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.238803 (E_RNA) where: Base-Base interactions energy: -130.631 where: short stacking energy: -49.642 Base-Backbone interact. energy: -0.504 local terms energy: -73.104450 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 4.711 (S_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: 147 Temperature: 0.900000 Total energy: -351.039690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.039690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.210581 (E_RNA) where: Base-Base interactions energy: -251.447 where: short stacking energy: -99.804 Base-Backbone interact. energy: -0.448 local terms energy: -99.315225 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -24.676 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: 1 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -321.176273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.176273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.271250 (E_RNA) where: Base-Base interactions energy: -222.115 where: short stacking energy: -87.544 Base-Backbone interact. energy: -1.548 local terms energy: -97.608173 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -21.659 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: 7 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -313.899627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.899627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.903161 (E_RNA) where: Base-Base interactions energy: -223.964 where: short stacking energy: -86.854 Base-Backbone interact. energy: 0.580 local terms energy: -90.518805 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -18.942 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: 5 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -306.201385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.201385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.608642 (E_RNA) where: Base-Base interactions energy: -225.701 where: short stacking energy: -84.563 Base-Backbone interact. energy: -0.293 local terms energy: -80.614053 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -277.082401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.082401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.173716 (E_RNA) where: Base-Base interactions energy: -196.890 where: short stacking energy: -68.210 Base-Backbone interact. energy: -0.666 local terms energy: -79.618121 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -14.030 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: 6 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -249.503634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.503634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.898178 (E_RNA) where: Base-Base interactions energy: -186.553 where: short stacking energy: -80.925 Base-Backbone interact. energy: -0.113 local terms energy: -63.232532 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -1.581 tors. eta vs tors. theta energy: -16.050 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: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -241.632099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.632099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.057388 (E_RNA) where: Base-Base interactions energy: -169.726 where: short stacking energy: -62.949 Base-Backbone interact. energy: -0.468 local terms energy: -71.862783 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -184.665405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.665405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.176752 (E_RNA) where: Base-Base interactions energy: -130.480 where: short stacking energy: -52.201 Base-Backbone interact. energy: -0.229 local terms energy: -60.467408 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: 6.511 (S_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: 148 Temperature: 0.900000 Total energy: -347.155319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.155319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.176425 (E_RNA) where: Base-Base interactions energy: -253.438 where: short stacking energy: -100.878 Base-Backbone interact. energy: -0.199 local terms energy: -93.539633 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -24.783 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: 1 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -325.589989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.589989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.665966 (E_RNA) where: Base-Base interactions energy: -231.892 where: short stacking energy: -97.488 Base-Backbone interact. energy: -0.999 local terms energy: -92.775186 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -19.552 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: 7 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -313.041211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.041211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.193722 (E_RNA) where: Base-Base interactions energy: -223.019 where: short stacking energy: -87.898 Base-Backbone interact. energy: 0.064 local terms energy: -90.238635 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -307.214041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.214041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.340899 (E_RNA) where: Base-Base interactions energy: -230.845 where: short stacking energy: -84.514 Base-Backbone interact. energy: -1.016 local terms energy: -75.479232 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -17.226 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: 6 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -253.433096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.433096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.460544 (E_RNA) where: Base-Base interactions energy: -177.834 where: short stacking energy: -64.608 Base-Backbone interact. energy: -0.146 local terms energy: -75.481114 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -11.336 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: 4 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -275.387273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.387273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.532207 (E_RNA) where: Base-Base interactions energy: -198.524 where: short stacking energy: -68.560 Base-Backbone interact. energy: -0.382 local terms energy: -76.626246 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -12.348 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: 2 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -206.958452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.958452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.375850 (E_RNA) where: Base-Base interactions energy: -143.539 where: short stacking energy: -58.387 Base-Backbone interact. energy: -0.982 local terms energy: -66.855089 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -9.688 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: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -220.133335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.133335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.265937 (E_RNA) where: Base-Base interactions energy: -158.529 where: short stacking energy: -55.133 Base-Backbone interact. energy: -0.245 local terms energy: -61.491177 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -2.868 tors. eta vs tors. theta energy: -10.018 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: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -354.539463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.539463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.651829 (E_RNA) where: Base-Base interactions energy: -252.452 where: short stacking energy: -104.757 Base-Backbone interact. energy: -0.414 local terms energy: -101.786113 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -320.588280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.588280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.627137 (E_RNA) where: Base-Base interactions energy: -224.914 where: short stacking energy: -92.330 Base-Backbone interact. energy: -0.747 local terms energy: -94.966228 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -24.432 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: 1 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -313.578439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.578439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.692539 (E_RNA) where: Base-Base interactions energy: -225.359 where: short stacking energy: -91.815 Base-Backbone interact. energy: -1.175 local terms energy: -87.159074 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -19.169 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: 149 Temperature: 1.092857 Total energy: -306.956817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.956817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.127459 (E_RNA) where: Base-Base interactions energy: -219.449 where: short stacking energy: -85.589 Base-Backbone interact. energy: -0.736 local terms energy: -86.941846 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -16.545 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: 6 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -265.371782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.371782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.402033 (E_RNA) where: Base-Base interactions energy: -191.488 where: short stacking energy: -77.653 Base-Backbone interact. energy: -0.205 local terms energy: -73.709828 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -15.922 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: 4 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -274.038792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.038792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.119353 (E_RNA) where: Base-Base interactions energy: -195.093 where: short stacking energy: -71.652 Base-Backbone interact. energy: -0.030 local terms energy: -78.996734 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -198.695091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.695091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.355492 (E_RNA) where: Base-Base interactions energy: -131.322 where: short stacking energy: -56.848 Base-Backbone interact. energy: 0.111 local terms energy: -79.144712 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 11.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -229.474478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.474478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.342791 (E_RNA) where: Base-Base interactions energy: -154.377 where: short stacking energy: -67.046 Base-Backbone interact. energy: -0.259 local terms energy: -75.705845 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -14.823 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -343.816517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.816517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.838775 (E_RNA) where: Base-Base interactions energy: -242.331 where: short stacking energy: -101.350 Base-Backbone interact. energy: -0.414 local terms energy: -101.093648 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -25.046 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: 150 Temperature: 0.964286 Total energy: -339.246850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.246850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.350738 (E_RNA) where: Base-Base interactions energy: -247.069 where: short stacking energy: -96.562 Base-Backbone interact. energy: -0.187 local terms energy: -92.094422 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -24.812 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: 150 Temperature: 1.028571 Total energy: -314.712552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.712552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.849637 (E_RNA) where: Base-Base interactions energy: -234.958 where: short stacking energy: -87.502 Base-Backbone interact. energy: -0.395 local terms energy: -79.496028 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -16.706 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: 150 Temperature: 1.092857 Total energy: -321.536723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.536723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.643014 (E_RNA) where: Base-Base interactions energy: -234.829 where: short stacking energy: -93.972 Base-Backbone interact. energy: -0.691 local terms energy: -86.122401 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -21.510 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: 150 Temperature: 1.157143 Total energy: -263.290216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.290216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.590861 (E_RNA) where: Base-Base interactions energy: -196.416 where: short stacking energy: -75.669 Base-Backbone interact. energy: 1.672 local terms energy: -68.847611 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -13.449 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: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -259.355960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.355960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.458504 (E_RNA) where: Base-Base interactions energy: -187.724 where: short stacking energy: -69.439 Base-Backbone interact. energy: -0.490 local terms energy: -71.245403 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -14.598 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: 3 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -214.690810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.690810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.268624 (E_RNA) where: Base-Base interactions energy: -148.581 where: short stacking energy: -58.400 Base-Backbone interact. energy: -1.784 local terms energy: -68.902951 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -11.308 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. 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: -210.929378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.929378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.035359 (E_RNA) where: Base-Base interactions energy: -150.789 where: short stacking energy: -63.630 Base-Backbone interact. energy: 0.706 local terms energy: -64.952339 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 4.106 (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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -326.309157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.309157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.408040 (E_RNA) where: Base-Base interactions energy: -228.396 where: short stacking energy: -94.032 Base-Backbone interact. energy: -0.136 local terms energy: -97.875515 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -26.566 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: 5 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -327.199706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.199706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.298599 (E_RNA) where: Base-Base interactions energy: -231.410 where: short stacking energy: -90.406 Base-Backbone interact. energy: -0.244 local terms energy: -95.645091 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -20.654 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: 151 Temperature: 1.028571 Total energy: -333.020402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.020402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.043202 (E_RNA) where: Base-Base interactions energy: -245.770 where: short stacking energy: -92.304 Base-Backbone interact. energy: -0.679 local terms energy: -86.594545 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -20.275 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: 1 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -333.506950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.506950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.634177 (E_RNA) where: Base-Base interactions energy: -239.599 where: short stacking energy: -92.637 Base-Backbone interact. energy: 1.898 local terms energy: -95.933640 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -21.921 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: 4 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -272.497119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.497119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.562065 (E_RNA) where: Base-Base interactions energy: -201.543 where: short stacking energy: -77.291 Base-Backbone interact. energy: -0.002 local terms energy: -71.017129 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -244.322853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.322853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.432023 (E_RNA) where: Base-Base interactions energy: -178.093 where: short stacking energy: -68.327 Base-Backbone interact. energy: 0.030 local terms energy: -66.368666 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -11.155 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -16.057 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: 151 Temperature: 1.285714 Total energy: -201.972331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.972331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.055651 (E_RNA) where: Base-Base interactions energy: -135.709 where: short stacking energy: -52.652 Base-Backbone interact. energy: -0.218 local terms energy: -69.128412 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: 3.083 (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: 151 Temperature: 1.350000 Total energy: -189.933226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.933226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.899877 (E_RNA) where: Base-Base interactions energy: -126.973 where: short stacking energy: -47.574 Base-Backbone interact. energy: 0.628 local terms energy: -68.554704 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -2.128 Dist. restrs. and SS energy: 4.967 (S_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: -324.999375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.999375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.077477 (E_RNA) where: Base-Base interactions energy: -235.930 where: short stacking energy: -83.177 Base-Backbone interact. energy: -0.238 local terms energy: -88.909317 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -16.927 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: 7 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -323.284307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.284307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.311222 (E_RNA) where: Base-Base interactions energy: -230.033 where: short stacking energy: -98.316 Base-Backbone interact. energy: -0.463 local terms energy: -92.815164 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -22.314 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: 152 Temperature: 1.028571 Total energy: -321.448469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.448469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.703685 (E_RNA) where: Base-Base interactions energy: -235.652 where: short stacking energy: -84.448 Base-Backbone interact. energy: 0.750 local terms energy: -86.801922 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -23.663 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: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -325.294533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.294533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.319641 (E_RNA) where: Base-Base interactions energy: -231.194 where: short stacking energy: -88.346 Base-Backbone interact. energy: 0.187 local terms energy: -94.312907 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -24.246 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: 4 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -286.630420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.630420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.779785 (E_RNA) where: Base-Base interactions energy: -209.887 where: short stacking energy: -82.092 Base-Backbone interact. energy: -0.503 local terms energy: -76.390445 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -16.312 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: 152 Temperature: 1.221429 Total energy: -245.442828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.442828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.567385 (E_RNA) where: Base-Base interactions energy: -174.169 where: short stacking energy: -64.468 Base-Backbone interact. energy: -0.146 local terms energy: -71.252639 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -10.379 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: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -229.967295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.967295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.735341 (E_RNA) where: Base-Base interactions energy: -154.347 where: short stacking energy: -51.975 Base-Backbone interact. energy: -0.429 local terms energy: -77.959450 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -190.040978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.040978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.490121 (E_RNA) where: Base-Base interactions energy: -126.310 where: short stacking energy: -51.328 Base-Backbone interact. energy: -0.740 local terms energy: -68.439652 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 5.449 (S_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: -315.708193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.708193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.819462 (E_RNA) where: Base-Base interactions energy: -221.379 where: short stacking energy: -91.243 Base-Backbone interact. energy: -0.783 local terms energy: -93.657221 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -334.489382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.489382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.565057 (E_RNA) where: Base-Base interactions energy: -246.237 where: short stacking energy: -95.937 Base-Backbone interact. energy: -0.187 local terms energy: -88.140810 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -22.549 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: 7 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -324.427590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.427590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.446925 (E_RNA) where: Base-Base interactions energy: -227.106 where: short stacking energy: -93.855 Base-Backbone interact. energy: -0.455 local terms energy: -96.885829 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -288.574934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.574934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.690776 (E_RNA) where: Base-Base interactions energy: -197.402 where: short stacking energy: -86.021 Base-Backbone interact. energy: -0.314 local terms energy: -90.974095 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -19.268 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: 8 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -308.475769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.475769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.475769 (E_RNA) where: Base-Base interactions energy: -221.339 where: short stacking energy: -87.241 Base-Backbone interact. energy: -0.435 local terms energy: -86.701805 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -259.907380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.907380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.081958 (E_RNA) where: Base-Base interactions energy: -181.039 where: short stacking energy: -66.427 Base-Backbone interact. energy: -0.088 local terms energy: -78.955769 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -17.118 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: 3 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -227.067977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.067977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.150886 (E_RNA) where: Base-Base interactions energy: -160.615 where: short stacking energy: -63.429 Base-Backbone interact. energy: -0.477 local terms energy: -70.058388 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 4.083 (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: 153 Temperature: 1.350000 Total energy: -212.950510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.950510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.656044 (E_RNA) where: Base-Base interactions energy: -142.097 where: short stacking energy: -58.881 Base-Backbone interact. energy: -0.830 local terms energy: -75.729389 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -11.696 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -322.852877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.852877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.447288 (E_RNA) where: Base-Base interactions energy: -233.076 where: short stacking energy: -91.276 Base-Backbone interact. energy: -0.345 local terms energy: -90.026501 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -320.902159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.902159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.047595 (E_RNA) where: Base-Base interactions energy: -236.599 where: short stacking energy: -91.270 Base-Backbone interact. energy: 1.923 local terms energy: -86.372361 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -20.431 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: 7 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -325.664002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.664002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.841221 (E_RNA) where: Base-Base interactions energy: -230.202 where: short stacking energy: -93.909 Base-Backbone interact. energy: -0.720 local terms energy: -94.919422 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -25.929 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: 4 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -283.391140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.391140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.442677 (E_RNA) where: Base-Base interactions energy: -193.063 where: short stacking energy: -81.853 Base-Backbone interact. energy: 0.677 local terms energy: -91.056471 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -18.745 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: 154 Temperature: 1.157143 Total energy: -257.140167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.140167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.194350 (E_RNA) where: Base-Base interactions energy: -174.915 where: short stacking energy: -68.483 Base-Backbone interact. energy: -0.201 local terms energy: -82.078182 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -13.159 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: 8 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -293.802276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.802276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.028327 (E_RNA) where: Base-Base interactions energy: -209.517 where: short stacking energy: -78.652 Base-Backbone interact. energy: -0.197 local terms energy: -84.314898 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -22.321 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: 3 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -225.223051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.223051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.107970 (E_RNA) where: Base-Base interactions energy: -150.797 where: short stacking energy: -59.600 Base-Backbone interact. energy: -0.383 local terms energy: -75.927558 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -9.084 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -214.302511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.302511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.802544 (E_RNA) where: Base-Base interactions energy: -144.326 where: short stacking energy: -49.698 Base-Backbone interact. energy: -1.033 local terms energy: -73.444332 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -331.253667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.253667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.290347 (E_RNA) where: Base-Base interactions energy: -238.040 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.373 local terms energy: -92.877771 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -332.082718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.082718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.161488 (E_RNA) where: Base-Base interactions energy: -240.613 where: short stacking energy: -92.615 Base-Backbone interact. energy: -0.341 local terms energy: -91.208187 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -25.795 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: 1 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -325.865985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.865985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.074328 (E_RNA) where: Base-Base interactions energy: -227.404 where: short stacking energy: -92.611 Base-Backbone interact. energy: -0.668 local terms energy: -98.002528 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -24.912 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: 155 Temperature: 1.092857 Total energy: -282.695655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.695655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.721136 (E_RNA) where: Base-Base interactions energy: -197.612 where: short stacking energy: -75.339 Base-Backbone interact. energy: -0.215 local terms energy: -84.894011 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -15.986 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: 6 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -260.448484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.448484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.727739 (E_RNA) where: Base-Base interactions energy: -181.982 where: short stacking energy: -67.690 Base-Backbone interact. energy: 0.892 local terms energy: -79.637615 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -16.522 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: 8 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -251.673891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.673891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.763901 (E_RNA) where: Base-Base interactions energy: -189.028 where: short stacking energy: -72.577 Base-Backbone interact. energy: -0.951 local terms energy: -61.785037 where: bonds (distance) C4'-P energy: -4.701 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -16.111 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: 3 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -234.638426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.638426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.681272 (E_RNA) where: Base-Base interactions energy: -171.125 where: short stacking energy: -61.348 Base-Backbone interact. energy: -0.474 local terms energy: -63.082242 where: bonds (distance) C4'-P energy: -8.212 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -197.008372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.008372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.282870 (E_RNA) where: Base-Base interactions energy: -132.559 where: short stacking energy: -52.442 Base-Backbone interact. energy: -1.111 local terms energy: -67.613078 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 4.274 (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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -329.451288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.451288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.475775 (E_RNA) where: Base-Base interactions energy: -230.436 where: short stacking energy: -87.083 Base-Backbone interact. energy: -0.307 local terms energy: -98.732381 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -23.014 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: 156 Temperature: 0.964286 Total energy: -325.193101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.193101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.448911 (E_RNA) where: Base-Base interactions energy: -227.901 where: short stacking energy: -95.470 Base-Backbone interact. energy: -0.642 local terms energy: -96.905030 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -329.568968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.568968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.687434 (E_RNA) where: Base-Base interactions energy: -238.185 where: short stacking energy: -93.917 Base-Backbone interact. energy: -0.878 local terms energy: -90.624924 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -24.686 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: 4 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -272.415385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.415385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.573110 (E_RNA) where: Base-Base interactions energy: -197.290 where: short stacking energy: -80.380 Base-Backbone interact. energy: -0.530 local terms energy: -74.753278 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -268.420686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.420686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.648374 (E_RNA) where: Base-Base interactions energy: -207.133 where: short stacking energy: -79.869 Base-Backbone interact. energy: -0.130 local terms energy: -61.385182 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -6.689 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -3.384 tors. eta vs tors. theta energy: -18.318 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: 6 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -270.107614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.107614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.357977 (E_RNA) where: Base-Base interactions energy: -190.751 where: short stacking energy: -78.100 Base-Backbone interact. energy: -0.018 local terms energy: -79.588809 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -15.560 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: 156 Temperature: 1.285714 Total energy: -235.462197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.462197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.775096 (E_RNA) where: Base-Base interactions energy: -168.326 where: short stacking energy: -56.840 Base-Backbone interact. energy: 1.753 local terms energy: -69.202478 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -9.619 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -208.832937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.832937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.491781 (E_RNA) where: Base-Base interactions energy: -132.716 where: short stacking energy: -69.124 Base-Backbone interact. energy: -0.462 local terms energy: -79.313487 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 3.659 (S_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: 157 Temperature: 0.900000 Total energy: -335.538070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.538070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.559832 (E_RNA) where: Base-Base interactions energy: -229.792 where: short stacking energy: -88.213 Base-Backbone interact. energy: -1.074 local terms energy: -104.693273 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -26.620 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: 1 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -338.785965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.785965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.950850 (E_RNA) where: Base-Base interactions energy: -242.756 where: short stacking energy: -100.597 Base-Backbone interact. energy: 1.141 local terms energy: -97.335285 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -24.829 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: 5 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -315.527225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.527225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.298030 (E_RNA) where: Base-Base interactions energy: -225.171 where: short stacking energy: -96.467 Base-Backbone interact. energy: -0.311 local terms energy: -90.816096 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -289.124256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.124256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.148658 (E_RNA) where: Base-Base interactions energy: -206.861 where: short stacking energy: -77.752 Base-Backbone interact. energy: -0.372 local terms energy: -81.915745 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -11.778 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: 157 Temperature: 1.157143 Total energy: -258.557589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.557589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.636485 (E_RNA) where: Base-Base interactions energy: -176.586 where: short stacking energy: -73.561 Base-Backbone interact. energy: -0.841 local terms energy: -81.209610 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -12.489 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: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -272.280653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.280653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.322343 (E_RNA) where: Base-Base interactions energy: -188.413 where: short stacking energy: -74.827 Base-Backbone interact. energy: 3.127 local terms energy: -87.035954 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -232.394830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.394830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.428269 (E_RNA) where: Base-Base interactions energy: -169.690 where: short stacking energy: -60.950 Base-Backbone interact. energy: -1.374 local terms energy: -61.364330 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -6.248 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -205.511162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.511162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.681172 (E_RNA) where: Base-Base interactions energy: -147.825 where: short stacking energy: -61.365 Base-Backbone interact. energy: -1.494 local terms energy: -60.361642 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 4.170 (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: 158 Temperature: 0.900000 Total energy: -331.817437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.817437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.887217 (E_RNA) where: Base-Base interactions energy: -229.546 where: short stacking energy: -87.939 Base-Backbone interact. energy: -0.717 local terms energy: -101.623755 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -326.062934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.062934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.094511 (E_RNA) where: Base-Base interactions energy: -232.056 where: short stacking energy: -88.427 Base-Backbone interact. energy: 0.163 local terms energy: -94.200774 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -23.456 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: 158 Temperature: 1.028571 Total energy: -317.038893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.038893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.234402 (E_RNA) where: Base-Base interactions energy: -229.500 where: short stacking energy: -91.243 Base-Backbone interact. energy: -0.272 local terms energy: -87.462684 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -23.038 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: 8 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -291.722863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.722863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.776763 (E_RNA) where: Base-Base interactions energy: -211.378 where: short stacking energy: -73.187 Base-Backbone interact. energy: -0.762 local terms energy: -79.636735 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -10.536 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -271.301632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.301632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.379093 (E_RNA) where: Base-Base interactions energy: -185.946 where: short stacking energy: -76.610 Base-Backbone interact. energy: -0.565 local terms energy: -84.868428 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -15.746 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: 4 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -250.098346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.098346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.205651 (E_RNA) where: Base-Base interactions energy: -170.708 where: short stacking energy: -65.203 Base-Backbone interact. energy: -0.465 local terms energy: -79.033274 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -11.297 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: 3 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -236.953177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.953177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.021148 (E_RNA) where: Base-Base interactions energy: -164.147 where: short stacking energy: -53.167 Base-Backbone interact. energy: -0.816 local terms energy: -72.058169 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -7.263 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: 158 Temperature: 1.350000 Total energy: -201.867010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.867010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.366513 (E_RNA) where: Base-Base interactions energy: -131.142 where: short stacking energy: -46.415 Base-Backbone interact. energy: -0.081 local terms energy: -77.143745 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 6.500 (S_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: 159 Temperature: 0.900000 Total energy: -335.695643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.695643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.812164 (E_RNA) where: Base-Base interactions energy: -233.709 where: short stacking energy: -97.521 Base-Backbone interact. energy: -0.774 local terms energy: -101.329475 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -333.846142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.846142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.065848 (E_RNA) where: Base-Base interactions energy: -237.774 where: short stacking energy: -95.450 Base-Backbone interact. energy: 0.220 local terms energy: -96.511649 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -328.484034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.484034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.700864 (E_RNA) where: Base-Base interactions energy: -231.837 where: short stacking energy: -96.724 Base-Backbone interact. energy: -0.987 local terms energy: -95.876721 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -25.610 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: 8 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -285.274988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.274988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.643515 (E_RNA) where: Base-Base interactions energy: -205.123 where: short stacking energy: -77.718 Base-Backbone interact. energy: 1.438 local terms energy: -81.958045 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -278.969843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.969843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.999287 (E_RNA) where: Base-Base interactions energy: -191.227 where: short stacking energy: -76.212 Base-Backbone interact. energy: -0.514 local terms energy: -87.258947 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -237.692482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.692482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.699853 (E_RNA) where: Base-Base interactions energy: -170.885 where: short stacking energy: -64.068 Base-Backbone interact. energy: 0.278 local terms energy: -67.092428 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -12.554 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: 4 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -251.372328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.372328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.454224 (E_RNA) where: Base-Base interactions energy: -176.767 where: short stacking energy: -70.403 Base-Backbone interact. energy: 0.144 local terms energy: -74.830990 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -12.673 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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -210.842649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.842649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.201022 (E_RNA) where: Base-Base interactions energy: -146.488 where: short stacking energy: -54.284 Base-Backbone interact. energy: -1.240 local terms energy: -67.473260 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 4.358 (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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -331.540110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.540110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.587767 (E_RNA) where: Base-Base interactions energy: -234.925 where: short stacking energy: -98.413 Base-Backbone interact. energy: -0.309 local terms energy: -96.353167 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -23.412 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: 160 Temperature: 0.964286 Total energy: -329.715388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.715388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.842396 (E_RNA) where: Base-Base interactions energy: -251.407 where: short stacking energy: -97.084 Base-Backbone interact. energy: -0.404 local terms energy: -78.031182 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -330.359280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.359280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.359280 (E_RNA) where: Base-Base interactions energy: -231.960 where: short stacking energy: -94.695 Base-Backbone interact. energy: -0.519 local terms energy: -97.879800 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -286.558108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.558108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.632919 (E_RNA) where: Base-Base interactions energy: -216.261 where: short stacking energy: -79.671 Base-Backbone interact. energy: -0.792 local terms energy: -69.580132 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -299.113480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.113480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.351637 (E_RNA) where: Base-Base interactions energy: -210.168 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.695 local terms energy: -88.488349 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -23.502 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: 3 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -228.558310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.558310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.951843 (E_RNA) where: Base-Base interactions energy: -162.964 where: short stacking energy: -56.854 Base-Backbone interact. energy: -1.299 local terms energy: -64.688532 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -9.475 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: 4 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -258.147856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.147856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.279787 (E_RNA) where: Base-Base interactions energy: -184.718 where: short stacking energy: -70.484 Base-Backbone interact. energy: 1.548 local terms energy: -75.109636 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -223.353272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.353272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.982764 (E_RNA) where: Base-Base interactions energy: -163.216 where: short stacking energy: -64.729 Base-Backbone interact. energy: -0.504 local terms energy: -61.263195 where: bonds (distance) C4'-P energy: -6.513 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 1.629 (S_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: 161 Temperature: 0.900000 Total energy: -323.451532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.451532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.614852 (E_RNA) where: Base-Base interactions energy: -228.595 where: short stacking energy: -90.845 Base-Backbone interact. energy: -0.308 local terms energy: -94.712097 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -23.152 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -329.414800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.414800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.634927 (E_RNA) where: Base-Base interactions energy: -239.744 where: short stacking energy: -96.772 Base-Backbone interact. energy: -0.372 local terms energy: -89.519146 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -323.394216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.394216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.471763 (E_RNA) where: Base-Base interactions energy: -230.318 where: short stacking energy: -86.863 Base-Backbone interact. energy: -0.656 local terms energy: -92.497835 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -21.976 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: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -306.335962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.335962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.396881 (E_RNA) where: Base-Base interactions energy: -224.852 where: short stacking energy: -82.995 Base-Backbone interact. energy: -0.375 local terms energy: -81.170310 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -21.646 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: 6 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -288.438278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.438278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.502255 (E_RNA) where: Base-Base interactions energy: -209.982 where: short stacking energy: -81.615 Base-Backbone interact. energy: -0.106 local terms energy: -78.414769 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -253.008380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.008380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.474582 (E_RNA) where: Base-Base interactions energy: -180.889 where: short stacking energy: -64.903 Base-Backbone interact. energy: -0.255 local terms energy: -72.329742 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -240.063347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.063347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.447031 (E_RNA) where: Base-Base interactions energy: -169.986 where: short stacking energy: -63.707 Base-Backbone interact. energy: 1.948 local terms energy: -72.408191 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -10.722 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: 161 Temperature: 1.350000 Total energy: -218.793076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.793076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.426117 (E_RNA) where: Base-Base interactions energy: -162.322 where: short stacking energy: -64.604 Base-Backbone interact. energy: -0.346 local terms energy: -59.758068 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -326.880091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.880091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.056107 (E_RNA) where: Base-Base interactions energy: -239.797 where: short stacking energy: -101.104 Base-Backbone interact. energy: -0.488 local terms energy: -86.770914 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -25.381 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: 7 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -322.954878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.954878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.166911 (E_RNA) where: Base-Base interactions energy: -226.809 where: short stacking energy: -88.409 Base-Backbone interact. energy: -1.000 local terms energy: -95.357952 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -23.825 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: 8 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -322.934177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.934177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.127694 (E_RNA) where: Base-Base interactions energy: -235.803 where: short stacking energy: -86.549 Base-Backbone interact. energy: -0.626 local terms energy: -86.698628 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -310.890064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.890064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.139144 (E_RNA) where: Base-Base interactions energy: -234.165 where: short stacking energy: -93.793 Base-Backbone interact. energy: 2.289 local terms energy: -79.263521 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -284.933153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.933153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.048115 (E_RNA) where: Base-Base interactions energy: -210.458 where: short stacking energy: -82.348 Base-Backbone interact. energy: -0.385 local terms energy: -74.205037 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -17.852 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: 162 Temperature: 1.221429 Total energy: -261.058644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.058644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.124919 (E_RNA) where: Base-Base interactions energy: -184.865 where: short stacking energy: -69.271 Base-Backbone interact. energy: -0.174 local terms energy: -76.084994 where: bonds (distance) C4'-P energy: -8.582 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -217.798500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.798500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.992264 (E_RNA) where: Base-Base interactions energy: -151.847 where: short stacking energy: -60.228 Base-Backbone interact. energy: -0.167 local terms energy: -69.978215 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -2.484 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 4.194 (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: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -215.741037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.741037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.000185 (E_RNA) where: Base-Base interactions energy: -160.137 where: short stacking energy: -56.248 Base-Backbone interact. energy: -0.964 local terms energy: -54.898591 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -5.359 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -331.602347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.602347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.640307 (E_RNA) where: Base-Base interactions energy: -235.075 where: short stacking energy: -94.726 Base-Backbone interact. energy: -0.931 local terms energy: -95.634220 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -25.123 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: 163 Temperature: 0.964286 Total energy: -319.350916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.350916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.369918 (E_RNA) where: Base-Base interactions energy: -229.051 where: short stacking energy: -81.546 Base-Backbone interact. energy: 0.981 local terms energy: -91.300457 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -19.063 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -323.862369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.862369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.912307 (E_RNA) where: Base-Base interactions energy: -233.993 where: short stacking energy: -95.604 Base-Backbone interact. energy: -0.143 local terms energy: -89.776368 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -24.163 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: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -314.115155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.115155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.147891 (E_RNA) where: Base-Base interactions energy: -224.589 where: short stacking energy: -92.233 Base-Backbone interact. energy: 2.063 local terms energy: -91.621163 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -17.346 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: 6 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -289.530036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.530036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.556389 (E_RNA) where: Base-Base interactions energy: -209.621 where: short stacking energy: -81.110 Base-Backbone interact. energy: -0.467 local terms energy: -79.468767 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -14.951 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: 163 Temperature: 1.221429 Total energy: -247.278676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.278676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.309881 (E_RNA) where: Base-Base interactions energy: -171.095 where: short stacking energy: -58.047 Base-Backbone interact. energy: -0.164 local terms energy: -76.051357 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -11.526 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: 2 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -209.797654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.797654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.035673 (E_RNA) where: Base-Base interactions energy: -148.413 where: short stacking energy: -61.125 Base-Backbone interact. energy: -0.830 local terms energy: -66.792140 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -9.979 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 6.238 (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: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -230.740666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.740666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.740666 (E_RNA) where: Base-Base interactions energy: -163.710 where: short stacking energy: -55.250 Base-Backbone interact. energy: 0.720 local terms energy: -67.750241 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -339.128645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.128645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.198905 (E_RNA) where: Base-Base interactions energy: -238.284 where: short stacking energy: -93.693 Base-Backbone interact. energy: 0.171 local terms energy: -101.085534 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -319.019429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.019429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.411724 (E_RNA) where: Base-Base interactions energy: -240.264 where: short stacking energy: -93.544 Base-Backbone interact. energy: -0.358 local terms energy: -78.790086 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -19.248 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: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -321.321253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.321253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.325914 (E_RNA) where: Base-Base interactions energy: -230.532 where: short stacking energy: -90.927 Base-Backbone interact. energy: -0.692 local terms energy: -90.101607 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -302.204565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.204565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.406118 (E_RNA) where: Base-Base interactions energy: -215.266 where: short stacking energy: -79.196 Base-Backbone interact. energy: -0.302 local terms energy: -86.837856 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -22.200 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: 6 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -292.371786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.371786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.492630 (E_RNA) where: Base-Base interactions energy: -200.000 where: short stacking energy: -76.702 Base-Backbone interact. energy: -0.139 local terms energy: -92.352860 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -247.882196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.882196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.050005 (E_RNA) where: Base-Base interactions energy: -169.185 where: short stacking energy: -57.044 Base-Backbone interact. energy: 0.351 local terms energy: -79.216156 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -12.361 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -242.029202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.029202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.184824 (E_RNA) where: Base-Base interactions energy: -184.610 where: short stacking energy: -71.583 Base-Backbone interact. energy: -0.775 local terms energy: -56.800336 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -12.739 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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -196.118978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.118978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.599037 (E_RNA) where: Base-Base interactions energy: -145.905 where: short stacking energy: -47.639 Base-Backbone interact. energy: -1.024 local terms energy: -51.669856 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -6.923 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -342.723479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.723479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.737726 (E_RNA) where: Base-Base interactions energy: -243.149 where: short stacking energy: -95.252 Base-Backbone interact. energy: -0.540 local terms energy: -99.048240 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -25.514 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: 1 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -327.446037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.446037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.525648 (E_RNA) where: Base-Base interactions energy: -236.655 where: short stacking energy: -92.316 Base-Backbone interact. energy: -0.522 local terms energy: -90.348899 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -22.231 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: 165 Temperature: 1.028571 Total energy: -317.238091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.238091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.332178 (E_RNA) where: Base-Base interactions energy: -231.430 where: short stacking energy: -82.292 Base-Backbone interact. energy: 0.235 local terms energy: -86.136521 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -18.270 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: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -324.518243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.518243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.608379 (E_RNA) where: Base-Base interactions energy: -227.287 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.580 local terms energy: -96.741634 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -23.799 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: 165 Temperature: 1.157143 Total energy: -282.091634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.091634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.752204 (E_RNA) where: Base-Base interactions energy: -202.195 where: short stacking energy: -87.909 Base-Backbone interact. energy: 0.175 local terms energy: -80.731896 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -241.401033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.401033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.881198 (E_RNA) where: Base-Base interactions energy: -188.544 where: short stacking energy: -65.358 Base-Backbone interact. energy: 1.566 local terms energy: -54.903097 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -1.606 tors. eta vs tors. theta energy: -8.387 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -252.628850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.628850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.724407 (E_RNA) where: Base-Base interactions energy: -175.504 where: short stacking energy: -65.128 Base-Backbone interact. energy: -0.115 local terms energy: -77.105931 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -14.281 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: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -200.788653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.788653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.246343 (E_RNA) where: Base-Base interactions energy: -142.185 where: short stacking energy: -50.078 Base-Backbone interact. energy: 1.147 local terms energy: -63.208827 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -6.441 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: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -333.661686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.661686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.794752 (E_RNA) where: Base-Base interactions energy: -234.539 where: short stacking energy: -89.887 Base-Backbone interact. energy: 0.742 local terms energy: -99.997175 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -26.134 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: 5 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -314.814188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.814188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.072580 (E_RNA) where: Base-Base interactions energy: -217.809 where: short stacking energy: -81.226 Base-Backbone interact. energy: 3.304 local terms energy: -100.567519 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -24.050 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: 7 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -316.524218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.524218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.556487 (E_RNA) where: Base-Base interactions energy: -225.600 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.552 local terms energy: -90.404185 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -25.454 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: 8 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -310.360197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.360197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.911188 (E_RNA) where: Base-Base interactions energy: -227.911 where: short stacking energy: -82.201 Base-Backbone interact. energy: -0.302 local terms energy: -82.698603 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -272.418408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.418408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.653379 (E_RNA) where: Base-Base interactions energy: -198.526 where: short stacking energy: -80.013 Base-Backbone interact. energy: -0.250 local terms energy: -73.877222 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -10.892 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -242.756678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.756678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.864483 (E_RNA) where: Base-Base interactions energy: -173.181 where: short stacking energy: -59.104 Base-Backbone interact. energy: -0.438 local terms energy: -69.245520 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -11.634 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -217.075900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.075900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.697257 (E_RNA) where: Base-Base interactions energy: -154.629 where: short stacking energy: -67.164 Base-Backbone interact. energy: 0.111 local terms energy: -66.179541 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -243.701169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.701169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.076767 (E_RNA) where: Base-Base interactions energy: -163.202 where: short stacking energy: -60.691 Base-Backbone interact. energy: -0.412 local terms energy: -80.462329 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -14.826 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: 167 Temperature: 0.900000 Total energy: -345.452845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.452845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.505538 (E_RNA) where: Base-Base interactions energy: -251.908 where: short stacking energy: -106.506 Base-Backbone interact. energy: 0.064 local terms energy: -93.661346 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -24.439 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: 7 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -325.321962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.321962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.399813 (E_RNA) where: Base-Base interactions energy: -226.017 where: short stacking energy: -89.024 Base-Backbone interact. energy: -0.444 local terms energy: -98.938472 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -23.840 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: 5 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -320.389121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.389121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.455025 (E_RNA) where: Base-Base interactions energy: -229.855 where: short stacking energy: -85.362 Base-Backbone interact. energy: -0.364 local terms energy: -90.236796 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -20.383 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: 6 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -291.137289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.137289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.276313 (E_RNA) where: Base-Base interactions energy: -214.068 where: short stacking energy: -77.904 Base-Backbone interact. energy: -0.310 local terms energy: -76.897828 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -19.169 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: 8 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -313.115610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.115610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.390747 (E_RNA) where: Base-Base interactions energy: -230.943 where: short stacking energy: -79.962 Base-Backbone interact. energy: -0.563 local terms energy: -81.885116 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -19.046 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: 2 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -235.585807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.585807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.802387 (E_RNA) where: Base-Base interactions energy: -168.346 where: short stacking energy: -67.623 Base-Backbone interact. energy: -0.084 local terms energy: -70.372369 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 3.217 (S_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: 167 Temperature: 1.285714 Total energy: -234.034386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.034386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.152199 (E_RNA) where: Base-Base interactions energy: -169.476 where: short stacking energy: -56.377 Base-Backbone interact. energy: 0.927 local terms energy: -65.603161 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -6.464 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: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -232.520205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.520205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.054085 (E_RNA) where: Base-Base interactions energy: -168.646 where: short stacking energy: -60.826 Base-Backbone interact. energy: -0.267 local terms energy: -64.141116 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -3.517 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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -342.843612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.843612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.915002 (E_RNA) where: Base-Base interactions energy: -252.839 where: short stacking energy: -100.347 Base-Backbone interact. energy: -1.006 local terms energy: -89.069328 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -329.484283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.484283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.759126 (E_RNA) where: Base-Base interactions energy: -237.267 where: short stacking energy: -95.259 Base-Backbone interact. energy: -0.384 local terms energy: -92.107958 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -289.472469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.472469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.646560 (E_RNA) where: Base-Base interactions energy: -200.153 where: short stacking energy: -83.516 Base-Backbone interact. energy: -0.166 local terms energy: -89.327358 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -14.948 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: 5 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -309.044462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.044462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.303264 (E_RNA) where: Base-Base interactions energy: -223.363 where: short stacking energy: -89.263 Base-Backbone interact. energy: 0.712 local terms energy: -86.652018 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -24.272 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: 8 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -298.352092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.352092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.389648 (E_RNA) where: Base-Base interactions energy: -209.868 where: short stacking energy: -74.606 Base-Backbone interact. energy: -0.958 local terms energy: -87.562809 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -16.790 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: 2 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -239.769849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.769849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.524045 (E_RNA) where: Base-Base interactions energy: -175.418 where: short stacking energy: -77.620 Base-Backbone interact. energy: 0.435 local terms energy: -66.541872 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 1.754 (S_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: 168 Temperature: 1.285714 Total energy: -244.147446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.147446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.511605 (E_RNA) where: Base-Base interactions energy: -171.510 where: short stacking energy: -57.998 Base-Backbone interact. energy: -0.004 local terms energy: -72.997649 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -12.051 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: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -221.844100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.844100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.028476 (E_RNA) where: Base-Base interactions energy: -166.585 where: short stacking energy: -59.831 Base-Backbone interact. energy: -0.439 local terms energy: -55.004468 where: bonds (distance) C4'-P energy: -9.864 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -338.961622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.961622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.012163 (E_RNA) where: Base-Base interactions energy: -251.604 where: short stacking energy: -100.036 Base-Backbone interact. energy: -0.476 local terms energy: -86.931956 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -26.726 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: 6 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -307.687488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.687488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.857418 (E_RNA) where: Base-Base interactions energy: -212.544 where: short stacking energy: -92.157 Base-Backbone interact. energy: -1.024 local terms energy: -94.289490 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -320.569065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.569065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.569065 (E_RNA) where: Base-Base interactions energy: -230.189 where: short stacking energy: -92.549 Base-Backbone interact. energy: -0.492 local terms energy: -89.888611 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -309.715904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.715904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.212020 (E_RNA) where: Base-Base interactions energy: -214.477 where: short stacking energy: -87.136 Base-Backbone interact. energy: -0.243 local terms energy: -95.492040 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -293.185154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.185154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.226242 (E_RNA) where: Base-Base interactions energy: -219.629 where: short stacking energy: -80.082 Base-Backbone interact. energy: 1.925 local terms energy: -75.521538 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -15.983 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: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -255.715611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.715611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.838025 (E_RNA) where: Base-Base interactions energy: -179.724 where: short stacking energy: -68.925 Base-Backbone interact. energy: -0.160 local terms energy: -75.953258 where: bonds (distance) C4'-P energy: -9.971 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -236.133593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.133593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.321050 (E_RNA) where: Base-Base interactions energy: -160.924 where: short stacking energy: -64.805 Base-Backbone interact. energy: -0.750 local terms energy: -75.647046 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 1.187 (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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -214.081549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.081549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.168783 (E_RNA) where: Base-Base interactions energy: -157.762 where: short stacking energy: -56.433 Base-Backbone interact. energy: -0.729 local terms energy: -55.677813 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -348.330891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.330891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.415119 (E_RNA) where: Base-Base interactions energy: -252.792 where: short stacking energy: -99.343 Base-Backbone interact. energy: -0.492 local terms energy: -95.131047 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -24.740 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: 170 Temperature: 0.964286 Total energy: -304.741952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.741952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.883785 (E_RNA) where: Base-Base interactions energy: -218.595 where: short stacking energy: -90.904 Base-Backbone interact. energy: -0.446 local terms energy: -85.841870 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -23.144 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: 5 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -305.328058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.328058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.523124 (E_RNA) where: Base-Base interactions energy: -208.924 where: short stacking energy: -82.011 Base-Backbone interact. energy: -0.839 local terms energy: -95.760001 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -312.844297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.844297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.051775 (E_RNA) where: Base-Base interactions energy: -223.169 where: short stacking energy: -89.552 Base-Backbone interact. energy: -0.227 local terms energy: -89.654881 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -283.100130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.100130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.364628 (E_RNA) where: Base-Base interactions energy: -206.980 where: short stacking energy: -73.563 Base-Backbone interact. energy: -0.298 local terms energy: -76.085863 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -265.544948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.544948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.951873 (E_RNA) where: Base-Base interactions energy: -185.671 where: short stacking energy: -78.733 Base-Backbone interact. energy: -0.210 local terms energy: -80.071031 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -15.177 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: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -254.681233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.681233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.729329 (E_RNA) where: Base-Base interactions energy: -178.237 where: short stacking energy: -76.951 Base-Backbone interact. energy: -1.041 local terms energy: -78.450718 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 3.048 (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: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -226.004808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.004808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.014833 (E_RNA) where: Base-Base interactions energy: -160.467 where: short stacking energy: -56.228 Base-Backbone interact. energy: -0.494 local terms energy: -65.054129 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -10.128 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -343.200428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.200428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.262358 (E_RNA) where: Base-Base interactions energy: -250.601 where: short stacking energy: -99.580 Base-Backbone interact. energy: -0.325 local terms energy: -92.335823 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -25.872 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: 171 Temperature: 0.964286 Total energy: -322.659975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.659975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.729859 (E_RNA) where: Base-Base interactions energy: -225.973 where: short stacking energy: -89.339 Base-Backbone interact. energy: -0.543 local terms energy: -96.213788 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -20.229 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: 6 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -311.854910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.854910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.030569 (E_RNA) where: Base-Base interactions energy: -225.644 where: short stacking energy: -90.515 Base-Backbone interact. energy: -0.923 local terms energy: -85.463425 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -20.318 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: 8 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -300.536392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.536392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.634410 (E_RNA) where: Base-Base interactions energy: -207.356 where: short stacking energy: -82.099 Base-Backbone interact. energy: -1.858 local terms energy: -91.420760 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -19.432 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: 7 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -309.117373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.117373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.117373 (E_RNA) where: Base-Base interactions energy: -226.056 where: short stacking energy: -84.508 Base-Backbone interact. energy: -0.579 local terms energy: -82.482554 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -270.242266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.242266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.671166 (E_RNA) where: Base-Base interactions energy: -197.275 where: short stacking energy: -80.126 Base-Backbone interact. energy: -0.083 local terms energy: -73.313420 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -224.994345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.994345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.082517 (E_RNA) where: Base-Base interactions energy: -153.391 where: short stacking energy: -56.496 Base-Backbone interact. energy: -1.270 local terms energy: -71.421815 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -234.651012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.651012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.342729 (E_RNA) where: Base-Base interactions energy: -166.545 where: short stacking energy: -53.498 Base-Backbone interact. energy: 0.893 local terms energy: -69.690714 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -340.517529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.517529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.557103 (E_RNA) where: Base-Base interactions energy: -250.153 where: short stacking energy: -100.923 Base-Backbone interact. energy: 2.873 local terms energy: -93.276475 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -24.935 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: 172 Temperature: 0.964286 Total energy: -314.543694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.543694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.639015 (E_RNA) where: Base-Base interactions energy: -226.231 where: short stacking energy: -93.159 Base-Backbone interact. energy: -0.488 local terms energy: -87.920547 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -21.571 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: 8 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -296.961997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.961997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.107100 (E_RNA) where: Base-Base interactions energy: -215.346 where: short stacking energy: -85.891 Base-Backbone interact. energy: 2.268 local terms energy: -84.029132 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -17.033 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: 6 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -297.467551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.467551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.575850 (E_RNA) where: Base-Base interactions energy: -209.956 where: short stacking energy: -82.794 Base-Backbone interact. energy: 0.158 local terms energy: -87.778116 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -22.101 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: 7 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -315.738156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.738156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.019208 (E_RNA) where: Base-Base interactions energy: -217.773 where: short stacking energy: -85.555 Base-Backbone interact. energy: -0.422 local terms energy: -97.823909 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -272.202106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.202106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.280504 (E_RNA) where: Base-Base interactions energy: -195.311 where: short stacking energy: -72.470 Base-Backbone interact. energy: 1.804 local terms energy: -78.773572 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -13.349 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: 3 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -229.537152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.537152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.962957 (E_RNA) where: Base-Base interactions energy: -161.617 where: short stacking energy: -57.223 Base-Backbone interact. energy: -0.007 local terms energy: -68.338163 where: bonds (distance) C4'-P energy: -7.904 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -10.986 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: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -215.300331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.300331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.309415 (E_RNA) where: Base-Base interactions energy: -157.072 where: short stacking energy: -62.121 Base-Backbone interact. energy: 0.113 local terms energy: -59.350844 where: bonds (distance) C4'-P energy: -6.422 bonds (distance) P-C4' energy: -10.974 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. 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: -341.594293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.594293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.682862 (E_RNA) where: Base-Base interactions energy: -242.508 where: short stacking energy: -94.085 Base-Backbone interact. energy: -0.499 local terms energy: -98.676444 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -24.076 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: 173 Temperature: 0.964286 Total energy: -298.991550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.991550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.095282 (E_RNA) where: Base-Base interactions energy: -212.067 where: short stacking energy: -80.000 Base-Backbone interact. energy: -0.330 local terms energy: -86.698081 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -17.162 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: 8 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -315.403479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.403479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.584641 (E_RNA) where: Base-Base interactions energy: -233.873 where: short stacking energy: -92.520 Base-Backbone interact. energy: -0.442 local terms energy: -81.269120 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -19.403 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: 7 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -305.489680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.489680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.650262 (E_RNA) where: Base-Base interactions energy: -224.779 where: short stacking energy: -88.496 Base-Backbone interact. energy: -0.445 local terms energy: -80.426713 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -18.761 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: 6 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -291.824894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.824894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.834294 (E_RNA) where: Base-Base interactions energy: -209.846 where: short stacking energy: -76.199 Base-Backbone interact. energy: -0.361 local terms energy: -81.627303 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -15.676 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -272.324238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.324238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.386152 (E_RNA) where: Base-Base interactions energy: -197.420 where: short stacking energy: -77.396 Base-Backbone interact. energy: 0.067 local terms energy: -75.033046 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -14.950 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -237.103139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.103139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.166318 (E_RNA) where: Base-Base interactions energy: -163.351 where: short stacking energy: -58.752 Base-Backbone interact. energy: 1.118 local terms energy: -74.933864 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -176.603230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.603230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.583821 (E_RNA) where: Base-Base interactions energy: -128.451 where: short stacking energy: -38.833 Base-Backbone interact. energy: -1.595 local terms energy: -47.538417 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -2.714 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.981 (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: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -343.338569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.338569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.363004 (E_RNA) where: Base-Base interactions energy: -246.514 where: short stacking energy: -103.855 Base-Backbone interact. energy: -0.801 local terms energy: -96.047849 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -22.724 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: 174 Temperature: 0.964286 Total energy: -323.726804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.726804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.814355 (E_RNA) where: Base-Base interactions energy: -226.376 where: short stacking energy: -93.896 Base-Backbone interact. energy: -0.515 local terms energy: -96.924135 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -25.221 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: 8 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -321.213627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.213627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.387200 (E_RNA) where: Base-Base interactions energy: -230.780 where: short stacking energy: -92.144 Base-Backbone interact. energy: -0.399 local terms energy: -90.207960 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -21.608 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: 7 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -311.307607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.307607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.328748 (E_RNA) where: Base-Base interactions energy: -232.744 where: short stacking energy: -94.292 Base-Backbone interact. energy: -0.389 local terms energy: -78.196585 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -23.026 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: 4 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -278.802707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.802707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.256565 (E_RNA) where: Base-Base interactions energy: -194.451 where: short stacking energy: -73.000 Base-Backbone interact. energy: 1.444 local terms energy: -86.248988 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -12.352 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: 6 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -280.387554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.387554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.550461 (E_RNA) where: Base-Base interactions energy: -200.768 where: short stacking energy: -72.150 Base-Backbone interact. energy: -0.184 local terms energy: -79.598394 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -15.185 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: 3 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -231.327418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.327418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.524688 (E_RNA) where: Base-Base interactions energy: -162.756 where: short stacking energy: -64.571 Base-Backbone interact. energy: -0.396 local terms energy: -68.373121 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -9.589 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: 174 Temperature: 1.350000 Total energy: -178.493052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.493052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.027785 (E_RNA) where: Base-Base interactions energy: -112.916 where: short stacking energy: -37.177 Base-Backbone interact. energy: -1.142 local terms energy: -70.970571 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -345.113002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.113002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.151786 (E_RNA) where: Base-Base interactions energy: -242.226 where: short stacking energy: -91.524 Base-Backbone interact. energy: -0.489 local terms energy: -102.437538 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -23.922 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: 175 Temperature: 0.964286 Total energy: -318.786208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.786208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.945472 (E_RNA) where: Base-Base interactions energy: -224.506 where: short stacking energy: -92.356 Base-Backbone interact. energy: -0.573 local terms energy: -93.866044 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -22.655 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: 8 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -307.519191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.519191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.611176 (E_RNA) where: Base-Base interactions energy: -224.471 where: short stacking energy: -79.003 Base-Backbone interact. energy: -0.273 local terms energy: -82.866434 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -22.309 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: 7 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -321.517075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.517075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.672291 (E_RNA) where: Base-Base interactions energy: -225.445 where: short stacking energy: -85.911 Base-Backbone interact. energy: -0.593 local terms energy: -95.634706 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -23.428 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: 4 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -272.807790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.807790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.874746 (E_RNA) where: Base-Base interactions energy: -194.977 where: short stacking energy: -66.178 Base-Backbone interact. energy: -0.462 local terms energy: -77.435556 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -9.927 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: 175 Temperature: 1.221429 Total energy: -288.098490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.098490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.172012 (E_RNA) where: Base-Base interactions energy: -204.380 where: short stacking energy: -82.498 Base-Backbone interact. energy: -0.248 local terms energy: -83.543467 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -16.972 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: 3 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -232.702603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.702603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.814943 (E_RNA) where: Base-Base interactions energy: -160.778 where: short stacking energy: -65.419 Base-Backbone interact. energy: 0.329 local terms energy: -72.366530 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: -10.466 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: 175 Temperature: 1.350000 Total energy: -190.064117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.064117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.378075 (E_RNA) where: Base-Base interactions energy: -123.656 where: short stacking energy: -48.317 Base-Backbone interact. energy: -0.547 local terms energy: -69.175196 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -331.557688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.557688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.805729 (E_RNA) where: Base-Base interactions energy: -231.256 where: short stacking energy: -88.806 Base-Backbone interact. energy: -0.168 local terms energy: -100.381883 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -22.532 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: 5 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -314.446998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.446998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.599053 (E_RNA) where: Base-Base interactions energy: -227.634 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.381 local terms energy: -86.584117 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -20.809 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: 7 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -319.248957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.248957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.630595 (E_RNA) where: Base-Base interactions energy: -222.445 where: short stacking energy: -87.424 Base-Backbone interact. energy: -0.285 local terms energy: -96.900274 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -297.815405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.815405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.024485 (E_RNA) where: Base-Base interactions energy: -226.048 where: short stacking energy: -87.782 Base-Backbone interact. energy: -0.477 local terms energy: -71.499309 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -9.061 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -20.063 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: 176 Temperature: 1.157143 Total energy: -293.504296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.504296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.544756 (E_RNA) where: Base-Base interactions energy: -223.265 where: short stacking energy: -85.365 Base-Backbone interact. energy: 0.184 local terms energy: -70.463622 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -10.143 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -17.148 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: 4 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -269.994908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.994908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.473232 (E_RNA) where: Base-Base interactions energy: -184.171 where: short stacking energy: -76.140 Base-Backbone interact. energy: -0.403 local terms energy: -85.899246 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -19.542 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: 3 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -232.633449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.633449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.257340 (E_RNA) where: Base-Base interactions energy: -172.985 where: short stacking energy: -67.163 Base-Backbone interact. energy: 1.707 local terms energy: -61.979762 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -2.800 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -204.581746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.581746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.954459 (E_RNA) where: Base-Base interactions energy: -138.940 where: short stacking energy: -48.755 Base-Backbone interact. energy: -0.528 local terms energy: -66.486119 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 1.373 (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: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -338.804059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.804059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.026174 (E_RNA) where: Base-Base interactions energy: -246.036 where: short stacking energy: -98.406 Base-Backbone interact. energy: -1.116 local terms energy: -91.874336 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -22.097 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: 7 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -327.217251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.217251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.217251 (E_RNA) where: Base-Base interactions energy: -237.603 where: short stacking energy: -91.365 Base-Backbone interact. energy: -1.747 local terms energy: -87.867991 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -322.873614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.873614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.919076 (E_RNA) where: Base-Base interactions energy: -230.470 where: short stacking energy: -95.169 Base-Backbone interact. energy: -0.273 local terms energy: -92.176835 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -298.793943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.793943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.036490 (E_RNA) where: Base-Base interactions energy: -219.131 where: short stacking energy: -79.063 Base-Backbone interact. energy: 2.826 local terms energy: -82.731640 where: bonds (distance) C4'-P energy: -6.927 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -18.103 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: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -287.372419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.372419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.592354 (E_RNA) where: Base-Base interactions energy: -213.106 where: short stacking energy: -69.932 Base-Backbone interact. energy: -0.866 local terms energy: -73.620466 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -261.960687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.960687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.057337 (E_RNA) where: Base-Base interactions energy: -198.416 where: short stacking energy: -74.257 Base-Backbone interact. energy: -0.909 local terms energy: -62.732185 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -14.455 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: 3 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -233.571422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.571422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.396072 (E_RNA) where: Base-Base interactions energy: -156.748 where: short stacking energy: -62.020 Base-Backbone interact. energy: 1.028 local terms energy: -78.675900 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. 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: -220.162773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.162773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.812677 (E_RNA) where: Base-Base interactions energy: -154.839 where: short stacking energy: -58.235 Base-Backbone interact. energy: -1.419 local terms energy: -65.553920 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -1.667 tors. eta vs tors. theta energy: -11.410 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. 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: -339.713139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.713139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.783626 (E_RNA) where: Base-Base interactions energy: -250.929 where: short stacking energy: -103.619 Base-Backbone interact. energy: 0.665 local terms energy: -89.520168 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -322.504279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.504279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.630862 (E_RNA) where: Base-Base interactions energy: -232.952 where: short stacking energy: -84.746 Base-Backbone interact. energy: -0.739 local terms energy: -88.939912 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -306.220722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.220722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.374468 (E_RNA) where: Base-Base interactions energy: -221.038 where: short stacking energy: -87.902 Base-Backbone interact. energy: -0.399 local terms energy: -84.937856 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -22.288 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: 6 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -304.696899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.696899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.830022 (E_RNA) where: Base-Base interactions energy: -216.986 where: short stacking energy: -86.172 Base-Backbone interact. energy: -0.676 local terms energy: -87.167988 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -284.345719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.345719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.439145 (E_RNA) where: Base-Base interactions energy: -206.672 where: short stacking energy: -68.499 Base-Backbone interact. energy: -0.815 local terms energy: -76.951956 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -16.118 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: 178 Temperature: 1.221429 Total energy: -264.015117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.015117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.169706 (E_RNA) where: Base-Base interactions energy: -185.806 where: short stacking energy: -68.001 Base-Backbone interact. energy: 0.073 local terms energy: -78.437348 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -17.357 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -214.038352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.038352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.453743 (E_RNA) where: Base-Base interactions energy: -141.084 where: short stacking energy: -56.280 Base-Backbone interact. energy: -1.740 local terms energy: -72.629627 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -11.344 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -187.318462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.318462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.076498 (E_RNA) where: Base-Base interactions energy: -138.484 where: short stacking energy: -56.952 Base-Backbone interact. energy: -0.357 local terms energy: -63.235991 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 14.758 (S_DIST_RNA) chem. 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: -343.605132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.605132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.748291 (E_RNA) where: Base-Base interactions energy: -244.283 where: short stacking energy: -98.093 Base-Backbone interact. energy: -0.531 local terms energy: -98.933904 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -24.738 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: 179 Temperature: 0.964286 Total energy: -303.717407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.717407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.011750 (E_RNA) where: Base-Base interactions energy: -219.267 where: short stacking energy: -88.231 Base-Backbone interact. energy: -1.156 local terms energy: -83.589211 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -306.691491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.691491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.837221 (E_RNA) where: Base-Base interactions energy: -222.962 where: short stacking energy: -88.553 Base-Backbone interact. energy: 0.015 local terms energy: -83.889821 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -25.321 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: 6 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -295.422241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.422241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.440276 (E_RNA) where: Base-Base interactions energy: -221.150 where: short stacking energy: -82.915 Base-Backbone interact. energy: -1.232 local terms energy: -73.058644 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -7.763 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -20.268 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: 8 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -281.343487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.343487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.526029 (E_RNA) where: Base-Base interactions energy: -199.854 where: short stacking energy: -77.551 Base-Backbone interact. energy: 0.761 local terms energy: -82.432681 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -14.632 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -274.474585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.474585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.510961 (E_RNA) where: Base-Base interactions energy: -200.707 where: short stacking energy: -80.359 Base-Backbone interact. energy: -0.147 local terms energy: -73.656941 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -17.159 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: 2 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -206.771262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.771262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.082581 (E_RNA) where: Base-Base interactions energy: -141.719 where: short stacking energy: -48.690 Base-Backbone interact. energy: -0.888 local terms energy: -66.475985 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -10.757 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -198.054161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.054161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.821349 (E_RNA) where: Base-Base interactions energy: -130.209 where: short stacking energy: -47.238 Base-Backbone interact. energy: -0.021 local terms energy: -74.592070 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -331.506074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.506074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.831953 (E_RNA) where: Base-Base interactions energy: -236.392 where: short stacking energy: -100.203 Base-Backbone interact. energy: -0.286 local terms energy: -95.153887 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -25.522 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -313.790844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.790844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.285961 (E_RNA) where: Base-Base interactions energy: -217.290 where: short stacking energy: -90.437 Base-Backbone interact. energy: -0.358 local terms energy: -96.638691 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -306.675900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.675900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.011764 (E_RNA) where: Base-Base interactions energy: -226.177 where: short stacking energy: -86.619 Base-Backbone interact. energy: -0.616 local terms energy: -80.219394 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -10.389 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -23.770 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: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -318.534540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.534540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.564463 (E_RNA) where: Base-Base interactions energy: -223.420 where: short stacking energy: -93.378 Base-Backbone interact. energy: -1.012 local terms energy: -94.132506 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -276.893556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.893556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.130080 (E_RNA) where: Base-Base interactions energy: -185.464 where: short stacking energy: -72.689 Base-Backbone interact. energy: -0.352 local terms energy: -91.314407 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -20.618 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: 8 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -288.610662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.610662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.972481 (E_RNA) where: Base-Base interactions energy: -197.930 where: short stacking energy: -83.101 Base-Backbone interact. energy: 1.022 local terms energy: -92.064389 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -186.711473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.711473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.325104 (E_RNA) where: Base-Base interactions energy: -130.170 where: short stacking energy: -53.815 Base-Backbone interact. energy: -0.687 local terms energy: -62.468307 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -216.364428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.364428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.100980 (E_RNA) where: Base-Base interactions energy: -144.840 where: short stacking energy: -51.866 Base-Backbone interact. energy: -0.967 local terms energy: -71.293961 where: bonds (distance) C4'-P energy: -4.722 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -15.262 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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -325.641464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.641464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.718475 (E_RNA) where: Base-Base interactions energy: -238.653 where: short stacking energy: -91.234 Base-Backbone interact. energy: 0.746 local terms energy: -87.811587 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -323.715640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.715640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.722763 (E_RNA) where: Base-Base interactions energy: -233.886 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.545 local terms energy: -89.291598 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -22.593 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: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -320.264093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.264093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.294822 (E_RNA) where: Base-Base interactions energy: -227.276 where: short stacking energy: -95.818 Base-Backbone interact. energy: -0.223 local terms energy: -92.795406 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -21.654 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: 181 Temperature: 1.092857 Total energy: -300.892663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.892663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.197542 (E_RNA) where: Base-Base interactions energy: -219.407 where: short stacking energy: -85.434 Base-Backbone interact. energy: -1.011 local terms energy: -80.779857 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -20.709 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: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -254.137561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.137561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.550355 (E_RNA) where: Base-Base interactions energy: -188.258 where: short stacking energy: -70.786 Base-Backbone interact. energy: -0.196 local terms energy: -66.096493 where: bonds (distance) C4'-P energy: -5.910 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -18.269 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: 8 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -279.068800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.068800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.113173 (E_RNA) where: Base-Base interactions energy: -200.830 where: short stacking energy: -81.751 Base-Backbone interact. energy: 0.157 local terms energy: -78.440268 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -18.922 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -186.466879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.466879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.902497 (E_RNA) where: Base-Base interactions energy: -130.602 where: short stacking energy: -49.740 Base-Backbone interact. energy: 0.169 local terms energy: -65.469080 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -229.485562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.485562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.453323 (E_RNA) where: Base-Base interactions energy: -146.593 where: short stacking energy: -60.358 Base-Backbone interact. energy: -0.590 local terms energy: -83.269667 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -324.920863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.920863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.325176 (E_RNA) where: Base-Base interactions energy: -230.315 where: short stacking energy: -88.915 Base-Backbone interact. energy: -0.812 local terms energy: -94.198144 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -22.006 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: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -325.290835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.290835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.317565 (E_RNA) where: Base-Base interactions energy: -231.587 where: short stacking energy: -81.578 Base-Backbone interact. energy: -0.401 local terms energy: -93.329501 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -22.132 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: 6 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -324.489130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.489130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.789104 (E_RNA) where: Base-Base interactions energy: -225.928 where: short stacking energy: -89.399 Base-Backbone interact. energy: -0.237 local terms energy: -98.623772 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -312.871669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.871669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.981778 (E_RNA) where: Base-Base interactions energy: -228.069 where: short stacking energy: -87.267 Base-Backbone interact. energy: 0.049 local terms energy: -84.962040 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -20.428 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: 182 Temperature: 1.157143 Total energy: -296.178868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.178868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.339599 (E_RNA) where: Base-Base interactions energy: -209.934 where: short stacking energy: -75.594 Base-Backbone interact. energy: -0.393 local terms energy: -86.012132 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -257.743668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.743668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.937843 (E_RNA) where: Base-Base interactions energy: -184.887 where: short stacking energy: -65.991 Base-Backbone interact. energy: 1.435 local terms energy: -74.485568 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -12.781 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: 182 Temperature: 1.285714 Total energy: -212.517517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.517517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.727222 (E_RNA) where: Base-Base interactions energy: -148.229 where: short stacking energy: -56.416 Base-Backbone interact. energy: -0.541 local terms energy: -73.956904 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 10.210 (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: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -192.294886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.294886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.122279 (E_RNA) where: Base-Base interactions energy: -132.689 where: short stacking energy: -52.206 Base-Backbone interact. energy: -0.562 local terms energy: -61.871128 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -7.975 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -324.812398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.812398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.375150 (E_RNA) where: Base-Base interactions energy: -224.896 where: short stacking energy: -83.442 Base-Backbone interact. energy: 2.136 local terms energy: -102.615145 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -326.773908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.773908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.883317 (E_RNA) where: Base-Base interactions energy: -225.929 where: short stacking energy: -96.706 Base-Backbone interact. energy: -0.908 local terms energy: -100.046319 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -23.128 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: 7 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -320.811166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.811166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.944284 (E_RNA) where: Base-Base interactions energy: -234.759 where: short stacking energy: -90.869 Base-Backbone interact. energy: -1.771 local terms energy: -84.414222 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -24.421 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: 183 Temperature: 1.092857 Total energy: -311.462905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.462905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.604499 (E_RNA) where: Base-Base interactions energy: -219.674 where: short stacking energy: -87.067 Base-Backbone interact. energy: -0.308 local terms energy: -91.622649 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -20.650 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: 8 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -289.409074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.409074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.652427 (E_RNA) where: Base-Base interactions energy: -208.424 where: short stacking energy: -88.776 Base-Backbone interact. energy: -0.757 local terms energy: -80.472285 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -21.459 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: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -271.194135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.194135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.256076 (E_RNA) where: Base-Base interactions energy: -198.146 where: short stacking energy: -80.490 Base-Backbone interact. energy: -0.748 local terms energy: -72.362101 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -12.889 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -216.059357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.059357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.605175 (E_RNA) where: Base-Base interactions energy: -159.110 where: short stacking energy: -57.610 Base-Backbone interact. energy: -0.026 local terms energy: -58.469690 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 1.546 (S_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: 183 Temperature: 1.350000 Total energy: -211.980313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.980313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.626301 (E_RNA) where: Base-Base interactions energy: -138.627 where: short stacking energy: -63.116 Base-Backbone interact. energy: -0.060 local terms energy: -79.939631 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. 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: -339.516422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.516422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.681387 (E_RNA) where: Base-Base interactions energy: -242.551 where: short stacking energy: -95.216 Base-Backbone interact. energy: -0.646 local terms energy: -96.484209 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -23.975 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -324.943620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.943620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.263069 (E_RNA) where: Base-Base interactions energy: -237.876 where: short stacking energy: -94.888 Base-Backbone interact. energy: -1.158 local terms energy: -86.228460 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -333.915532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.915532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.086037 (E_RNA) where: Base-Base interactions energy: -234.615 where: short stacking energy: -92.402 Base-Backbone interact. energy: 0.585 local terms energy: -100.055842 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -26.728 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: 184 Temperature: 1.092857 Total energy: -306.269799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.269799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.497513 (E_RNA) where: Base-Base interactions energy: -219.864 where: short stacking energy: -87.296 Base-Backbone interact. energy: -0.440 local terms energy: -86.193065 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -19.680 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: 8 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -291.067506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.067506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.164827 (E_RNA) where: Base-Base interactions energy: -198.106 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.699 local terms energy: -92.359019 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -266.537479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.537479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.573430 (E_RNA) where: Base-Base interactions energy: -192.727 where: short stacking energy: -72.832 Base-Backbone interact. energy: 5.405 local terms energy: -79.250765 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -15.569 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: 3 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -222.148072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.148072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.069637 (E_RNA) where: Base-Base interactions energy: -153.685 where: short stacking energy: -60.833 Base-Backbone interact. energy: -0.515 local terms energy: -72.869316 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. 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: -228.934688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.934688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.671649 (E_RNA) where: Base-Base interactions energy: -160.734 where: short stacking energy: -69.930 Base-Backbone interact. energy: 0.105 local terms energy: -71.041967 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 2.737 (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: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -335.654773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.654773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.694175 (E_RNA) where: Base-Base interactions energy: -246.482 where: short stacking energy: -98.934 Base-Backbone interact. energy: 2.742 local terms energy: -91.954283 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -332.210733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.210733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.210733 (E_RNA) where: Base-Base interactions energy: -235.788 where: short stacking energy: -88.517 Base-Backbone interact. energy: -0.431 local terms energy: -95.991842 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -321.561583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.561583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.754717 (E_RNA) where: Base-Base interactions energy: -232.096 where: short stacking energy: -87.457 Base-Backbone interact. energy: -1.079 local terms energy: -88.579768 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -296.371137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.371137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.693749 (E_RNA) where: Base-Base interactions energy: -213.892 where: short stacking energy: -79.292 Base-Backbone interact. energy: 1.294 local terms energy: -84.096430 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -307.375058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.375058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.431657 (E_RNA) where: Base-Base interactions energy: -220.666 where: short stacking energy: -92.793 Base-Backbone interact. energy: -0.657 local terms energy: -86.108580 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -23.656 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: 3 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -225.469331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.469331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.989986 (E_RNA) where: Base-Base interactions energy: -156.239 where: short stacking energy: -69.083 Base-Backbone interact. energy: -0.426 local terms energy: -73.324592 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 4.521 (S_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: 185 Temperature: 1.285714 Total energy: -244.854268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.854268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.021148 (E_RNA) where: Base-Base interactions energy: -174.714 where: short stacking energy: -69.163 Base-Backbone interact. energy: -0.336 local terms energy: -69.970813 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -9.287 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: 185 Temperature: 1.350000 Total energy: -211.065653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.065653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.432233 (E_RNA) where: Base-Base interactions energy: -142.541 where: short stacking energy: -60.289 Base-Backbone interact. energy: -0.457 local terms energy: -70.434440 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 2.367 (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: 186 Temperature: 0.900000 Total energy: -333.674670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.674670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.739103 (E_RNA) where: Base-Base interactions energy: -243.256 where: short stacking energy: -99.439 Base-Backbone interact. energy: -0.654 local terms energy: -89.828536 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -21.402 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: 7 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -328.417798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.417798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.642856 (E_RNA) where: Base-Base interactions energy: -232.682 where: short stacking energy: -90.681 Base-Backbone interact. energy: 0.587 local terms energy: -96.547380 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -301.411963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.411963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.603827 (E_RNA) where: Base-Base interactions energy: -217.636 where: short stacking energy: -86.008 Base-Backbone interact. energy: 0.651 local terms energy: -84.618204 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -321.483447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.483447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.634877 (E_RNA) where: Base-Base interactions energy: -231.686 where: short stacking energy: -89.324 Base-Backbone interact. energy: 1.308 local terms energy: -91.257133 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -301.812382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.812382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.006612 (E_RNA) where: Base-Base interactions energy: -215.111 where: short stacking energy: -82.449 Base-Backbone interact. energy: -1.159 local terms energy: -85.736431 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -20.026 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: 3 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -238.852818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.852818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.422626 (E_RNA) where: Base-Base interactions energy: -170.109 where: short stacking energy: -70.066 Base-Backbone interact. energy: -1.140 local terms energy: -69.173936 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -11.925 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -242.215550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.215550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.301565 (E_RNA) where: Base-Base interactions energy: -171.545 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.060 local terms energy: -70.696965 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -7.641 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -235.169517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.169517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.898998 (E_RNA) where: Base-Base interactions energy: -159.898 where: short stacking energy: -53.611 Base-Backbone interact. energy: -0.320 local terms energy: -75.681212 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.729 (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: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -334.510446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.510446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.599743 (E_RNA) where: Base-Base interactions energy: -251.454 where: short stacking energy: -98.057 Base-Backbone interact. energy: 2.140 local terms energy: -85.285792 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -20.078 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: 187 Temperature: 0.964286 Total energy: -303.335099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.335099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.336262 (E_RNA) where: Base-Base interactions energy: -221.746 where: short stacking energy: -87.090 Base-Backbone interact. energy: -0.627 local terms energy: -80.963661 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -320.197751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.197751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.291995 (E_RNA) where: Base-Base interactions energy: -233.951 where: short stacking energy: -86.612 Base-Backbone interact. energy: -0.513 local terms energy: -85.828047 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -21.310 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: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -291.572254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.572254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.672867 (E_RNA) where: Base-Base interactions energy: -210.391 where: short stacking energy: -79.253 Base-Backbone interact. energy: -0.356 local terms energy: -80.925709 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -304.593016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.593016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.090595 (E_RNA) where: Base-Base interactions energy: -215.599 where: short stacking energy: -87.272 Base-Backbone interact. energy: 0.364 local terms energy: -89.855865 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -22.441 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: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -274.226132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.226132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.577898 (E_RNA) where: Base-Base interactions energy: -187.068 where: short stacking energy: -73.595 Base-Backbone interact. energy: -0.117 local terms energy: -87.392774 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -17.878 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: 3 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -214.920739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.920739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.064284 (E_RNA) where: Base-Base interactions energy: -140.825 where: short stacking energy: -54.250 Base-Backbone interact. energy: -0.334 local terms energy: -78.905311 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -12.734 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -226.864897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.864897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.524288 (E_RNA) where: Base-Base interactions energy: -158.665 where: short stacking energy: -64.503 Base-Backbone interact. energy: -0.750 local terms energy: -74.109694 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -1.951 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -332.726407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.726407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.775710 (E_RNA) where: Base-Base interactions energy: -244.253 where: short stacking energy: -95.526 Base-Backbone interact. energy: -0.314 local terms energy: -88.207996 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -20.823 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: 8 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -298.246471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.246471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.339917 (E_RNA) where: Base-Base interactions energy: -212.180 where: short stacking energy: -85.397 Base-Backbone interact. energy: 2.172 local terms energy: -88.332309 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -14.473 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: 5 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -305.338316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.338316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.398486 (E_RNA) where: Base-Base interactions energy: -217.024 where: short stacking energy: -90.261 Base-Backbone interact. energy: -0.139 local terms energy: -88.235100 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -18.547 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: 7 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -312.619268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.619268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.038367 (E_RNA) where: Base-Base interactions energy: -225.279 where: short stacking energy: -87.568 Base-Backbone interact. energy: -0.975 local terms energy: -86.784474 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -21.508 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: 6 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -306.645115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.645115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.743138 (E_RNA) where: Base-Base interactions energy: -225.987 where: short stacking energy: -90.732 Base-Backbone interact. energy: -0.266 local terms energy: -80.490230 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -18.029 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: 4 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -277.515075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.515075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.663136 (E_RNA) where: Base-Base interactions energy: -202.153 where: short stacking energy: -80.205 Base-Backbone interact. energy: 0.117 local terms energy: -75.627148 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -18.094 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: 2 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -231.910245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.910245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.622634 (E_RNA) where: Base-Base interactions energy: -164.679 where: short stacking energy: -56.537 Base-Backbone interact. energy: -0.639 local terms energy: -68.304361 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -11.443 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: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -203.141533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.141533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.269318 (E_RNA) where: Base-Base interactions energy: -153.307 where: short stacking energy: -49.529 Base-Backbone interact. energy: -0.767 local terms energy: -51.195491 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -10.085 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -4.358 Dist. restrs. and SS energy: 2.128 (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: 189 Temperature: 0.900000 Total energy: -333.938365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.938365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.186814 (E_RNA) where: Base-Base interactions energy: -235.051 where: short stacking energy: -97.108 Base-Backbone interact. energy: -0.960 local terms energy: -98.176480 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -23.682 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: 5 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -316.403268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.403268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.423472 (E_RNA) where: Base-Base interactions energy: -226.091 where: short stacking energy: -94.037 Base-Backbone interact. energy: -0.529 local terms energy: -89.803862 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -22.238 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: 8 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -302.358329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.358329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.542446 (E_RNA) where: Base-Base interactions energy: -217.387 where: short stacking energy: -80.472 Base-Backbone interact. energy: -0.649 local terms energy: -84.506080 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -313.795110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.795110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.387702 (E_RNA) where: Base-Base interactions energy: -227.724 where: short stacking energy: -84.611 Base-Backbone interact. energy: -1.094 local terms energy: -85.569486 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -21.810 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: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -295.996170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.996170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.184468 (E_RNA) where: Base-Base interactions energy: -213.306 where: short stacking energy: -84.193 Base-Backbone interact. energy: 1.832 local terms energy: -84.710389 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -17.788 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: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -265.297804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.297804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.911019 (E_RNA) where: Base-Base interactions energy: -184.638 where: short stacking energy: -71.734 Base-Backbone interact. energy: -0.286 local terms energy: -80.987152 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -219.971352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.971352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.204324 (E_RNA) where: Base-Base interactions energy: -157.119 where: short stacking energy: -56.862 Base-Backbone interact. energy: 0.008 local terms energy: -63.092960 where: bonds (distance) C4'-P energy: -6.116 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -9.728 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: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -209.231180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.231180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.758023 (E_RNA) where: Base-Base interactions energy: -152.888 where: short stacking energy: -54.735 Base-Backbone interact. energy: -0.335 local terms energy: -57.534745 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -9.288 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -331.027736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.027736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.047481 (E_RNA) where: Base-Base interactions energy: -233.270 where: short stacking energy: -94.645 Base-Backbone interact. energy: -1.280 local terms energy: -96.497069 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -23.488 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: 5 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -317.679300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.679300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.694915 (E_RNA) where: Base-Base interactions energy: -231.784 where: short stacking energy: -91.835 Base-Backbone interact. energy: -1.787 local terms energy: -84.123909 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -21.223 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: 190 Temperature: 1.028571 Total energy: -329.267065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.267065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.357390 (E_RNA) where: Base-Base interactions energy: -234.762 where: short stacking energy: -93.186 Base-Backbone interact. energy: -0.747 local terms energy: -93.848339 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -299.247714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.247714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.482264 (E_RNA) where: Base-Base interactions energy: -211.218 where: short stacking energy: -75.903 Base-Backbone interact. energy: 1.096 local terms energy: -89.360758 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -16.794 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: 6 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -290.740826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.740826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.880593 (E_RNA) where: Base-Base interactions energy: -212.239 where: short stacking energy: -90.889 Base-Backbone interact. energy: 0.805 local terms energy: -79.446833 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -18.462 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: 4 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -279.632879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.632879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.656902 (E_RNA) where: Base-Base interactions energy: -203.707 where: short stacking energy: -80.438 Base-Backbone interact. energy: 3.811 local terms energy: -79.761471 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -20.793 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: 2 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -238.133260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.133260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.347854 (E_RNA) where: Base-Base interactions energy: -161.493 where: short stacking energy: -58.577 Base-Backbone interact. energy: -0.558 local terms energy: -76.295995 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -14.067 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: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -203.730543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.730543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.837526 (E_RNA) where: Base-Base interactions energy: -140.138 where: short stacking energy: -53.670 Base-Backbone interact. energy: -0.895 local terms energy: -63.804676 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -8.090 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -336.028082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.028082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.122823 (E_RNA) where: Base-Base interactions energy: -248.954 where: short stacking energy: -92.989 Base-Backbone interact. energy: -0.718 local terms energy: -86.450856 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -17.494 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: 7 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -327.552885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.552885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.575949 (E_RNA) where: Base-Base interactions energy: -233.314 where: short stacking energy: -97.737 Base-Backbone interact. energy: -0.358 local terms energy: -93.904101 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -22.738 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: 5 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -302.706141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.706141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.800777 (E_RNA) where: Base-Base interactions energy: -211.952 where: short stacking energy: -82.279 Base-Backbone interact. energy: -1.195 local terms energy: -89.653802 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -21.495 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: 6 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -298.279771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.279771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.319599 (E_RNA) where: Base-Base interactions energy: -216.835 where: short stacking energy: -86.635 Base-Backbone interact. energy: -0.422 local terms energy: -81.062368 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -299.957555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.957555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.228648 (E_RNA) where: Base-Base interactions energy: -215.652 where: short stacking energy: -69.754 Base-Backbone interact. energy: -0.529 local terms energy: -84.047890 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -16.352 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -276.476267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.476267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.776305 (E_RNA) where: Base-Base interactions energy: -199.543 where: short stacking energy: -82.327 Base-Backbone interact. energy: 0.257 local terms energy: -77.490332 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -9.248 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -21.506 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: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -242.758597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.758597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.809353 (E_RNA) where: Base-Base interactions energy: -171.067 where: short stacking energy: -68.631 Base-Backbone interact. energy: 5.620 local terms energy: -77.362337 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -12.228 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: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -195.658308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.658308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.160999 (E_RNA) where: Base-Base interactions energy: -132.601 where: short stacking energy: -48.410 Base-Backbone interact. energy: -0.661 local terms energy: -63.899150 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 1.503 (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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -335.814737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.814737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.897744 (E_RNA) where: Base-Base interactions energy: -243.862 where: short stacking energy: -97.962 Base-Backbone interact. energy: -0.477 local terms energy: -91.557874 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -22.764 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: 192 Temperature: 0.964286 Total energy: -329.078229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.078229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.156649 (E_RNA) where: Base-Base interactions energy: -246.089 where: short stacking energy: -94.772 Base-Backbone interact. energy: 2.997 local terms energy: -86.064097 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -11.318 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -21.485 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: 5 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -303.995100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.995100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.995100 (E_RNA) where: Base-Base interactions energy: -224.083 where: short stacking energy: -88.833 Base-Backbone interact. energy: 3.167 local terms energy: -83.078843 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -307.063540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.063540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.112108 (E_RNA) where: Base-Base interactions energy: -222.677 where: short stacking energy: -88.560 Base-Backbone interact. energy: -0.841 local terms energy: -83.593879 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -16.389 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: 4 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -281.246890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.246890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.292480 (E_RNA) where: Base-Base interactions energy: -211.201 where: short stacking energy: -83.767 Base-Backbone interact. energy: -0.153 local terms energy: -69.938771 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -290.995176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.995176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.125201 (E_RNA) where: Base-Base interactions energy: -224.637 where: short stacking energy: -88.716 Base-Backbone interact. energy: -0.828 local terms energy: -65.659528 where: bonds (distance) C4'-P energy: -6.953 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -15.643 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: 192 Temperature: 1.285714 Total energy: -241.831763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.831763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.789790 (E_RNA) where: Base-Base interactions energy: -172.068 where: short stacking energy: -60.424 Base-Backbone interact. energy: -1.251 local terms energy: -69.470546 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -12.319 Dist. restrs. and SS energy: 0.958 (S_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: 192 Temperature: 1.350000 Total energy: -205.099302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.099302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.441886 (E_RNA) where: Base-Base interactions energy: -129.308 where: short stacking energy: -51.272 Base-Backbone interact. energy: 0.084 local terms energy: -78.218317 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -337.049758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.049758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.133713 (E_RNA) where: Base-Base interactions energy: -239.293 where: short stacking energy: -98.320 Base-Backbone interact. energy: -0.657 local terms energy: -97.183110 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -23.999 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: 193 Temperature: 0.964286 Total energy: -327.978272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.978272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.036799 (E_RNA) where: Base-Base interactions energy: -244.897 where: short stacking energy: -88.461 Base-Backbone interact. energy: -0.363 local terms energy: -82.776727 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -295.584256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.584256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.647213 (E_RNA) where: Base-Base interactions energy: -220.754 where: short stacking energy: -91.099 Base-Backbone interact. energy: -0.313 local terms energy: -74.579769 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -20.641 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: 6 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -307.945381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.945381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.071102 (E_RNA) where: Base-Base interactions energy: -220.211 where: short stacking energy: -84.949 Base-Backbone interact. energy: -0.459 local terms energy: -87.400947 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -19.754 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: 4 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -292.902098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.902098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.918433 (E_RNA) where: Base-Base interactions energy: -211.972 where: short stacking energy: -86.556 Base-Backbone interact. energy: -0.210 local terms energy: -80.735617 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -254.413573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.413573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.026398 (E_RNA) where: Base-Base interactions energy: -187.277 where: short stacking energy: -71.477 Base-Backbone interact. energy: -0.927 local terms energy: -68.822470 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -276.678423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.678423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.763160 (E_RNA) where: Base-Base interactions energy: -191.446 where: short stacking energy: -72.179 Base-Backbone interact. energy: -0.517 local terms energy: -84.799773 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -15.842 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: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -197.121219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.121219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.494290 (E_RNA) where: Base-Base interactions energy: -128.784 where: short stacking energy: -47.602 Base-Backbone interact. energy: -0.586 local terms energy: -70.124364 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -11.140 Dist. restrs. and SS energy: 2.373 (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: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -342.414088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.414088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.493168 (E_RNA) where: Base-Base interactions energy: -251.143 where: short stacking energy: -101.620 Base-Backbone interact. energy: -0.471 local terms energy: -90.879092 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -330.766869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.766869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.771599 (E_RNA) where: Base-Base interactions energy: -236.872 where: short stacking energy: -93.765 Base-Backbone interact. energy: -0.393 local terms energy: -93.506156 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -25.600 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: 6 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -309.165711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.165711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.314452 (E_RNA) where: Base-Base interactions energy: -220.438 where: short stacking energy: -85.831 Base-Backbone interact. energy: 0.059 local terms energy: -88.935829 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -295.022020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.022020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.081781 (E_RNA) where: Base-Base interactions energy: -210.099 where: short stacking energy: -85.698 Base-Backbone interact. energy: -0.606 local terms energy: -84.377253 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -17.362 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: 4 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -290.095984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.095984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.229462 (E_RNA) where: Base-Base interactions energy: -208.363 where: short stacking energy: -81.359 Base-Backbone interact. energy: 0.766 local terms energy: -82.631732 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -246.336265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.336265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.956925 (E_RNA) where: Base-Base interactions energy: -175.069 where: short stacking energy: -70.760 Base-Backbone interact. energy: -0.843 local terms energy: -72.045537 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -11.998 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -278.442060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.442060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.658596 (E_RNA) where: Base-Base interactions energy: -202.529 where: short stacking energy: -77.721 Base-Backbone interact. energy: -0.649 local terms energy: -75.481097 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -17.462 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: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -180.501398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.501398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.406781 (E_RNA) where: Base-Base interactions energy: -129.356 where: short stacking energy: -46.989 Base-Backbone interact. energy: -0.597 local terms energy: -52.453682 where: bonds (distance) C4'-P energy: -9.837 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -0.606 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -352.574377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.574377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.644561 (E_RNA) where: Base-Base interactions energy: -263.511 where: short stacking energy: -100.118 Base-Backbone interact. energy: -0.079 local terms energy: -89.053832 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -336.780479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.780479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.884143 (E_RNA) where: Base-Base interactions energy: -237.256 where: short stacking energy: -94.291 Base-Backbone interact. energy: -0.408 local terms energy: -99.219286 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -27.593 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: 6 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -317.882807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.882807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.176005 (E_RNA) where: Base-Base interactions energy: -235.280 where: short stacking energy: -91.909 Base-Backbone interact. energy: -0.153 local terms energy: -82.743113 where: bonds (distance) C4'-P energy: -10.244 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -19.139 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: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -311.717737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.717737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.952543 (E_RNA) where: Base-Base interactions energy: -231.836 where: short stacking energy: -88.448 Base-Backbone interact. energy: -1.053 local terms energy: -79.063228 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -23.474 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: 195 Temperature: 1.157143 Total energy: -288.689578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.689578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.802116 (E_RNA) where: Base-Base interactions energy: -207.388 where: short stacking energy: -77.545 Base-Backbone interact. energy: 2.520 local terms energy: -83.934280 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -17.971 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: 195 Temperature: 1.221429 Total energy: -304.295848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.295848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.424837 (E_RNA) where: Base-Base interactions energy: -223.582 where: short stacking energy: -85.723 Base-Backbone interact. energy: -1.313 local terms energy: -79.529713 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -22.169 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: 195 Temperature: 1.285714 Total energy: -218.029413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.029413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.605041 (E_RNA) where: Base-Base interactions energy: -148.789 where: short stacking energy: -57.051 Base-Backbone interact. energy: -0.740 local terms energy: -70.076281 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 1.576 (S_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: 195 Temperature: 1.350000 Total energy: -195.343758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.343758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.832154 (E_RNA) where: Base-Base interactions energy: -122.988 where: short stacking energy: -44.811 Base-Backbone interact. energy: -1.562 local terms energy: -74.282352 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -335.903566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.903566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.276130 (E_RNA) where: Base-Base interactions energy: -244.025 where: short stacking energy: -93.057 Base-Backbone interact. energy: -1.280 local terms energy: -90.970961 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -23.055 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: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -327.068524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.068524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.261419 (E_RNA) where: Base-Base interactions energy: -230.196 where: short stacking energy: -92.595 Base-Backbone interact. energy: 0.462 local terms energy: -97.526814 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -318.717369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.717369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.734650 (E_RNA) where: Base-Base interactions energy: -228.061 where: short stacking energy: -92.105 Base-Backbone interact. energy: 1.895 local terms energy: -92.568861 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -20.225 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: 196 Temperature: 1.092857 Total energy: -303.488038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.488038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.525203 (E_RNA) where: Base-Base interactions energy: -227.849 where: short stacking energy: -87.461 Base-Backbone interact. energy: -0.646 local terms energy: -75.030127 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -8.707 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -21.075 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: 8 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -313.717055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.717055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.033804 (E_RNA) where: Base-Base interactions energy: -232.890 where: short stacking energy: -89.865 Base-Backbone interact. energy: -0.983 local terms energy: -80.160777 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -283.354439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.354439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.567781 (E_RNA) where: Base-Base interactions energy: -205.657 where: short stacking energy: -75.262 Base-Backbone interact. energy: -0.596 local terms energy: -77.314451 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -230.764780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.764780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.100195 (E_RNA) where: Base-Base interactions energy: -168.308 where: short stacking energy: -68.611 Base-Backbone interact. energy: 1.145 local terms energy: -66.937336 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -159.576407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.576407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.504863 (E_RNA) where: Base-Base interactions energy: -112.238 where: short stacking energy: -44.252 Base-Backbone interact. energy: 1.396 local terms energy: -55.662584 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 6.928 (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: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -344.472201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.472201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.490463 (E_RNA) where: Base-Base interactions energy: -247.887 where: short stacking energy: -101.940 Base-Backbone interact. energy: -0.319 local terms energy: -96.284157 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -22.968 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: 5 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -316.558234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.558234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.755426 (E_RNA) where: Base-Base interactions energy: -228.972 where: short stacking energy: -88.417 Base-Backbone interact. energy: -0.747 local terms energy: -87.036231 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -324.746890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.746890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.294485 (E_RNA) where: Base-Base interactions energy: -236.914 where: short stacking energy: -91.766 Base-Backbone interact. energy: -0.564 local terms energy: -87.816918 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -25.467 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: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -311.890172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.890172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.003511 (E_RNA) where: Base-Base interactions energy: -223.164 where: short stacking energy: -87.435 Base-Backbone interact. energy: -0.125 local terms energy: -88.714944 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -22.905 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: 6 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -277.075208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.075208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.481574 (E_RNA) where: Base-Base interactions energy: -199.482 where: short stacking energy: -76.317 Base-Backbone interact. energy: -0.192 local terms energy: -77.807879 where: bonds (distance) C4'-P energy: -10.188 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -15.388 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: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -298.774895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.774895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.991899 (E_RNA) where: Base-Base interactions energy: -208.612 where: short stacking energy: -84.511 Base-Backbone interact. energy: -0.457 local terms energy: -89.922502 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -21.481 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: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -226.763970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.763970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.757167 (E_RNA) where: Base-Base interactions energy: -157.526 where: short stacking energy: -55.402 Base-Backbone interact. energy: -0.484 local terms energy: -70.747257 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -9.882 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 1.993 (S_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: 197 Temperature: 1.350000 Total energy: -185.928149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.928149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.279239 (E_RNA) where: Base-Base interactions energy: -127.811 where: short stacking energy: -35.106 Base-Backbone interact. energy: -0.525 local terms energy: -63.943241 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 6.351 (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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -338.625083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.625083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.709848 (E_RNA) where: Base-Base interactions energy: -250.167 where: short stacking energy: -102.706 Base-Backbone interact. energy: -0.161 local terms energy: -88.381954 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -22.020 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: 5 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -316.384742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.384742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.603248 (E_RNA) where: Base-Base interactions energy: -226.192 where: short stacking energy: -87.569 Base-Backbone interact. energy: -0.467 local terms energy: -89.943566 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -22.674 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: 7 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -333.585028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.585028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.765505 (E_RNA) where: Base-Base interactions energy: -231.109 where: short stacking energy: -97.690 Base-Backbone interact. energy: -1.174 local terms energy: -101.482052 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -26.220 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: 8 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -322.729255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.729255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.000770 (E_RNA) where: Base-Base interactions energy: -231.528 where: short stacking energy: -94.031 Base-Backbone interact. energy: -0.395 local terms energy: -91.077192 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -296.883835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.883835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.950258 (E_RNA) where: Base-Base interactions energy: -211.640 where: short stacking energy: -86.070 Base-Backbone interact. energy: -0.607 local terms energy: -84.703292 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -17.812 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: 6 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -272.147882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.147882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.407655 (E_RNA) where: Base-Base interactions energy: -195.706 where: short stacking energy: -71.477 Base-Backbone interact. energy: -0.174 local terms energy: -76.528146 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -9.486 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -236.101109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.101109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.235220 (E_RNA) where: Base-Base interactions energy: -166.204 where: short stacking energy: -65.914 Base-Backbone interact. energy: -0.269 local terms energy: -71.763037 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -2.040 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 2.134 (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: 198 Temperature: 1.350000 Total energy: -224.080705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.080705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.727342 (E_RNA) where: Base-Base interactions energy: -153.143 where: short stacking energy: -58.824 Base-Backbone interact. energy: 0.169 local terms energy: -78.753290 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -339.138725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.138725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.311856 (E_RNA) where: Base-Base interactions energy: -246.827 where: short stacking energy: -96.663 Base-Backbone interact. energy: -0.121 local terms energy: -92.363814 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -23.194 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: 7 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -337.513546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.513546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.653133 (E_RNA) where: Base-Base interactions energy: -235.614 where: short stacking energy: -93.705 Base-Backbone interact. energy: -0.465 local terms energy: -101.573961 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -26.323 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: 5 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -317.847071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.847071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.113750 (E_RNA) where: Base-Base interactions energy: -230.042 where: short stacking energy: -86.156 Base-Backbone interact. energy: -1.295 local terms energy: -86.776225 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -18.796 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: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -315.900804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.900804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.956726 (E_RNA) where: Base-Base interactions energy: -229.811 where: short stacking energy: -96.059 Base-Backbone interact. energy: 0.053 local terms energy: -86.199050 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -21.738 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: 4 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -284.503804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.503804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.680409 (E_RNA) where: Base-Base interactions energy: -202.314 where: short stacking energy: -85.169 Base-Backbone interact. energy: -0.248 local terms energy: -82.118968 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -18.373 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: 2 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -233.973938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.973938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.721494 (E_RNA) where: Base-Base interactions energy: -161.644 where: short stacking energy: -64.782 Base-Backbone interact. energy: -0.605 local terms energy: -73.472413 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 1.748 (S_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: 199 Temperature: 1.285714 Total energy: -242.544158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.544158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.974754 (E_RNA) where: Base-Base interactions energy: -167.728 where: short stacking energy: -66.115 Base-Backbone interact. energy: -0.810 local terms energy: -74.436701 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -12.439 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: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -226.600911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.600911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.558417 (E_RNA) where: Base-Base interactions energy: -163.452 where: short stacking energy: -57.480 Base-Backbone interact. energy: 0.041 local terms energy: -66.147337 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -333.288865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.288865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.627520 (E_RNA) where: Base-Base interactions energy: -240.400 where: short stacking energy: -94.730 Base-Backbone interact. energy: -0.686 local terms energy: -92.540828 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -23.684 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: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -325.814494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.814494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.855718 (E_RNA) where: Base-Base interactions energy: -234.519 where: short stacking energy: -98.481 Base-Backbone interact. energy: 0.099 local terms energy: -91.435408 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -21.759 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: 200 Temperature: 1.028571 Total energy: -319.275718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.275718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.299557 (E_RNA) where: Base-Base interactions energy: -226.222 where: short stacking energy: -88.369 Base-Backbone interact. energy: -0.561 local terms energy: -92.516679 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -307.600430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.600430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.009997 (E_RNA) where: Base-Base interactions energy: -223.464 where: short stacking energy: -82.967 Base-Backbone interact. energy: -0.152 local terms energy: -84.393615 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -290.158993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.158993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.212108 (E_RNA) where: Base-Base interactions energy: -204.314 where: short stacking energy: -85.277 Base-Backbone interact. energy: -0.726 local terms energy: -85.172886 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -234.637223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.637223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.470274 (E_RNA) where: Base-Base interactions energy: -176.664 where: short stacking energy: -75.878 Base-Backbone interact. energy: -0.542 local terms energy: -59.264167 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -1.886 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 1.833 (S_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: 200 Temperature: 1.285714 Total energy: -264.966616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.966616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.281043 (E_RNA) where: Base-Base interactions energy: -190.623 where: short stacking energy: -78.796 Base-Backbone interact. energy: -0.356 local terms energy: -74.302036 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -12.959 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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -235.934214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.934214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.219645 (E_RNA) where: Base-Base interactions energy: -170.366 where: short stacking energy: -60.144 Base-Backbone interact. energy: -1.020 local terms energy: -64.833321 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -13.732 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -335.756027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.756027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.864137 (E_RNA) where: Base-Base interactions energy: -248.264 where: short stacking energy: -96.008 Base-Backbone interact. energy: -1.134 local terms energy: -86.466428 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -23.809 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: 7 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -323.029938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.029938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.141723 (E_RNA) where: Base-Base interactions energy: -236.327 where: short stacking energy: -96.576 Base-Backbone interact. energy: -1.028 local terms energy: -85.786604 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -22.660 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: 8 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -327.378416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.378416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.580626 (E_RNA) where: Base-Base interactions energy: -234.450 where: short stacking energy: -96.461 Base-Backbone interact. energy: -0.356 local terms energy: -92.774317 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -25.830 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: 5 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -317.359186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.359186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.649225 (E_RNA) where: Base-Base interactions energy: -225.260 where: short stacking energy: -86.577 Base-Backbone interact. energy: -0.070 local terms energy: -92.319859 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -21.967 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: 4 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -287.219112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.219112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.366405 (E_RNA) where: Base-Base interactions energy: -207.704 where: short stacking energy: -80.284 Base-Backbone interact. energy: -0.850 local terms energy: -78.812812 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -13.383 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -273.750081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.750081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.877442 (E_RNA) where: Base-Base interactions energy: -194.080 where: short stacking energy: -73.047 Base-Backbone interact. energy: -1.298 local terms energy: -78.498653 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -13.591 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: 2 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -249.571329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.571329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.172432 (E_RNA) where: Base-Base interactions energy: -172.587 where: short stacking energy: -62.379 Base-Backbone interact. energy: -0.283 local terms energy: -78.302175 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -248.248582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.248582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.543657 (E_RNA) where: Base-Base interactions energy: -180.234 where: short stacking energy: -72.382 Base-Backbone interact. energy: 2.779 local terms energy: -71.087935 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -13.724 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -335.703116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.703116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.914169 (E_RNA) where: Base-Base interactions energy: -242.010 where: short stacking energy: -90.433 Base-Backbone interact. energy: 4.185 local terms energy: -98.089521 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -22.370 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: 7 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -329.099794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.099794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.219759 (E_RNA) where: Base-Base interactions energy: -226.031 where: short stacking energy: -91.955 Base-Backbone interact. energy: -0.377 local terms energy: -102.811950 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -319.912468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.912468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.943259 (E_RNA) where: Base-Base interactions energy: -229.328 where: short stacking energy: -87.838 Base-Backbone interact. energy: -0.527 local terms energy: -90.088404 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -22.653 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: 202 Temperature: 1.092857 Total energy: -317.280720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.280720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.370856 (E_RNA) where: Base-Base interactions energy: -223.972 where: short stacking energy: -89.888 Base-Backbone interact. energy: -0.383 local terms energy: -93.015385 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -22.270 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: 4 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -271.778391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.778391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.913903 (E_RNA) where: Base-Base interactions energy: -202.881 where: short stacking energy: -79.675 Base-Backbone interact. energy: -0.631 local terms energy: -68.402124 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -9.725 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -15.842 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: 202 Temperature: 1.221429 Total energy: -279.691136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.691136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.799477 (E_RNA) where: Base-Base interactions energy: -197.692 where: short stacking energy: -75.213 Base-Backbone interact. energy: -0.557 local terms energy: -81.550655 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -233.060362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.060362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.566997 (E_RNA) where: Base-Base interactions energy: -165.663 where: short stacking energy: -56.262 Base-Backbone interact. energy: -0.209 local terms energy: -67.694555 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -12.032 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: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -260.694561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.694561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.640092 (E_RNA) where: Base-Base interactions energy: -179.760 where: short stacking energy: -79.437 Base-Backbone interact. energy: -0.618 local terms energy: -82.261537 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -343.923843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.923843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.938059 (E_RNA) where: Base-Base interactions energy: -245.217 where: short stacking energy: -96.957 Base-Backbone interact. energy: 0.851 local terms energy: -99.571831 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -327.356666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.356666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.471896 (E_RNA) where: Base-Base interactions energy: -223.160 where: short stacking energy: -94.156 Base-Backbone interact. energy: -1.034 local terms energy: -103.278112 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -25.835 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: 5 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -305.912359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.912359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.330049 (E_RNA) where: Base-Base interactions energy: -226.195 where: short stacking energy: -87.618 Base-Backbone interact. energy: -0.136 local terms energy: -79.999419 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -323.140613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.140613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.299621 (E_RNA) where: Base-Base interactions energy: -238.296 where: short stacking energy: -94.761 Base-Backbone interact. energy: 0.841 local terms energy: -85.844538 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -22.810 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: 4 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -279.493203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.493203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.498687 (E_RNA) where: Base-Base interactions energy: -200.062 where: short stacking energy: -77.066 Base-Backbone interact. energy: 0.617 local terms energy: -80.053442 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -18.786 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: 6 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -280.328679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.328679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.843602 (E_RNA) where: Base-Base interactions energy: -191.393 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.684 local terms energy: -88.766460 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -242.864327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.864327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.384213 (E_RNA) where: Base-Base interactions energy: -161.978 where: short stacking energy: -60.996 Base-Backbone interact. energy: 1.396 local terms energy: -82.802966 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -12.835 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -215.118375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.118375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.838345 (E_RNA) where: Base-Base interactions energy: -161.716 where: short stacking energy: -63.695 Base-Backbone interact. energy: -0.969 local terms energy: -53.152801 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -1.321 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -336.876788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.876788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.092453 (E_RNA) where: Base-Base interactions energy: -247.698 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.353 local terms energy: -89.041510 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -21.331 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: 7 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -323.628701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.628701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.743160 (E_RNA) where: Base-Base interactions energy: -230.513 where: short stacking energy: -96.545 Base-Backbone interact. energy: -0.135 local terms energy: -93.095056 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -24.776 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: 8 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -315.002311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.002311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.002311 (E_RNA) where: Base-Base interactions energy: -223.556 where: short stacking energy: -87.202 Base-Backbone interact. energy: -0.819 local terms energy: -90.627789 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -305.686958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.686958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.753767 (E_RNA) where: Base-Base interactions energy: -214.127 where: short stacking energy: -77.624 Base-Backbone interact. energy: 0.264 local terms energy: -91.890602 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -21.697 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: 4 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -275.373831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.373831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.494003 (E_RNA) where: Base-Base interactions energy: -195.230 where: short stacking energy: -73.735 Base-Backbone interact. energy: 0.692 local terms energy: -80.956289 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -15.397 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: 6 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -284.947239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.947239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.259135 (E_RNA) where: Base-Base interactions energy: -203.028 where: short stacking energy: -79.542 Base-Backbone interact. energy: -0.577 local terms energy: -81.653509 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -17.816 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: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -228.072553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.072553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.062062 (E_RNA) where: Base-Base interactions energy: -163.687 where: short stacking energy: -71.775 Base-Backbone interact. energy: -0.372 local terms energy: -69.002731 where: bonds (distance) C4'-P energy: -6.889 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 4.990 (S_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: 204 Temperature: 1.350000 Total energy: -224.508682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.508682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.644635 (E_RNA) where: Base-Base interactions energy: -167.024 where: short stacking energy: -57.841 Base-Backbone interact. energy: -0.519 local terms energy: -57.101519 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -339.874082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.874082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.021839 (E_RNA) where: Base-Base interactions energy: -242.550 where: short stacking energy: -94.383 Base-Backbone interact. energy: -0.577 local terms energy: -96.895168 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -22.334 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: 8 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -329.870108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.870108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.072032 (E_RNA) where: Base-Base interactions energy: -232.348 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.129 local terms energy: -97.595304 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -22.836 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: 7 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -306.908143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.908143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.025345 (E_RNA) where: Base-Base interactions energy: -213.799 where: short stacking energy: -82.141 Base-Backbone interact. energy: -0.577 local terms energy: -92.648698 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -25.643 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: 5 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -282.030487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.030487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.230391 (E_RNA) where: Base-Base interactions energy: -205.101 where: short stacking energy: -75.988 Base-Backbone interact. energy: -0.360 local terms energy: -76.769006 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -16.333 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: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -280.788611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.788611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.825984 (E_RNA) where: Base-Base interactions energy: -202.919 where: short stacking energy: -71.063 Base-Backbone interact. energy: -0.218 local terms energy: -77.689291 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -15.385 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: 205 Temperature: 1.221429 Total energy: -274.516164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.516164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.920335 (E_RNA) where: Base-Base interactions energy: -197.384 where: short stacking energy: -77.606 Base-Backbone interact. energy: -0.922 local terms energy: -76.613582 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -16.600 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: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -231.996569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.996569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.748759 (E_RNA) where: Base-Base interactions energy: -164.139 where: short stacking energy: -61.262 Base-Backbone interact. energy: -0.107 local terms energy: -68.502917 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -1.268 tors. eta vs tors. theta energy: -15.250 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: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -226.867223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.867223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.081050 (E_RNA) where: Base-Base interactions energy: -158.495 where: short stacking energy: -63.646 Base-Backbone interact. energy: -0.158 local terms energy: -68.428258 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -13.894 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: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -328.775527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.775527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.840167 (E_RNA) where: Base-Base interactions energy: -234.725 where: short stacking energy: -100.026 Base-Backbone interact. energy: -0.960 local terms energy: -93.154332 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -24.029 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: 206 Temperature: 0.964286 Total energy: -336.118422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.118422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.214734 (E_RNA) where: Base-Base interactions energy: -241.895 where: short stacking energy: -92.165 Base-Backbone interact. energy: -0.912 local terms energy: -93.407416 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -21.250 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: 5 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -296.045172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.045172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.250167 (E_RNA) where: Base-Base interactions energy: -221.843 where: short stacking energy: -76.808 Base-Backbone interact. energy: -0.323 local terms energy: -74.084750 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -313.843421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.843421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.296894 (E_RNA) where: Base-Base interactions energy: -224.034 where: short stacking energy: -88.018 Base-Backbone interact. energy: -0.686 local terms energy: -89.576763 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -276.043033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.043033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.137888 (E_RNA) where: Base-Base interactions energy: -194.461 where: short stacking energy: -68.337 Base-Backbone interact. energy: -1.052 local terms energy: -80.625284 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -17.055 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: 4 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -301.050115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.050115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.280612 (E_RNA) where: Base-Base interactions energy: -212.262 where: short stacking energy: -75.176 Base-Backbone interact. energy: 0.259 local terms energy: -89.277091 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -20.418 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: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -240.185295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.185295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.749601 (E_RNA) where: Base-Base interactions energy: -169.147 where: short stacking energy: -68.402 Base-Backbone interact. energy: 0.467 local terms energy: -73.069608 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -242.373546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.373546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.807961 (E_RNA) where: Base-Base interactions energy: -169.914 where: short stacking energy: -67.175 Base-Backbone interact. energy: -0.405 local terms energy: -72.488996 where: bonds (distance) C4'-P energy: -8.026 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -336.301088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.301088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.310410 (E_RNA) where: Base-Base interactions energy: -239.174 where: short stacking energy: -99.474 Base-Backbone interact. energy: -0.552 local terms energy: -96.583896 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -23.941 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: 5 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -305.273818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.273818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.330411 (E_RNA) where: Base-Base interactions energy: -222.855 where: short stacking energy: -91.351 Base-Backbone interact. energy: 0.447 local terms energy: -82.922847 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -18.472 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: 207 Temperature: 1.028571 Total energy: -329.673170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.673170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.775622 (E_RNA) where: Base-Base interactions energy: -239.090 where: short stacking energy: -88.143 Base-Backbone interact. energy: 1.663 local terms energy: -92.348835 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -21.886 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: 7 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -310.613896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.613896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.922414 (E_RNA) where: Base-Base interactions energy: -214.543 where: short stacking energy: -80.939 Base-Backbone interact. energy: -0.849 local terms energy: -95.530104 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -25.568 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: 6 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -293.005588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.005588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.125074 (E_RNA) where: Base-Base interactions energy: -212.376 where: short stacking energy: -81.760 Base-Backbone interact. energy: -0.005 local terms energy: -80.743929 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -305.041006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.041006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.368670 (E_RNA) where: Base-Base interactions energy: -218.976 where: short stacking energy: -79.430 Base-Backbone interact. energy: -0.188 local terms energy: -86.204364 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -21.608 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: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -239.957010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.957010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.511609 (E_RNA) where: Base-Base interactions energy: -172.768 where: short stacking energy: -64.643 Base-Backbone interact. energy: -0.072 local terms energy: -69.671783 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 2.555 (S_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: 207 Temperature: 1.350000 Total energy: -237.628501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.628501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.553778 (E_RNA) where: Base-Base interactions energy: -167.570 where: short stacking energy: -65.977 Base-Backbone interact. energy: -0.119 local terms energy: -70.864782 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.925 (S_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: 208 Temperature: 0.900000 Total energy: -329.673192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.673192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.705725 (E_RNA) where: Base-Base interactions energy: -237.845 where: short stacking energy: -91.250 Base-Backbone interact. energy: -0.663 local terms energy: -91.198012 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -308.779329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.779329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.023459 (E_RNA) where: Base-Base interactions energy: -221.234 where: short stacking energy: -85.856 Base-Backbone interact. energy: 0.323 local terms energy: -88.111994 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -18.829 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: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -327.847406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.847406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.890424 (E_RNA) where: Base-Base interactions energy: -234.564 where: short stacking energy: -79.785 Base-Backbone interact. energy: -1.626 local terms energy: -91.700852 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -21.191 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: 7 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -315.148378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.148378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.294284 (E_RNA) where: Base-Base interactions energy: -223.241 where: short stacking energy: -86.099 Base-Backbone interact. energy: -0.967 local terms energy: -91.086908 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -306.894841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.894841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.041685 (E_RNA) where: Base-Base interactions energy: -216.427 where: short stacking energy: -78.835 Base-Backbone interact. energy: -1.255 local terms energy: -89.359795 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -15.801 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -282.830542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.830542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.963059 (E_RNA) where: Base-Base interactions energy: -209.638 where: short stacking energy: -78.268 Base-Backbone interact. energy: -0.290 local terms energy: -73.035413 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -17.437 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: 3 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -254.161787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.161787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.465787 (E_RNA) where: Base-Base interactions energy: -179.446 where: short stacking energy: -68.876 Base-Backbone interact. energy: -0.092 local terms energy: -74.927032 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -19.378 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: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -209.740214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.740214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.740697 (E_RNA) where: Base-Base interactions energy: -149.378 where: short stacking energy: -64.921 Base-Backbone interact. energy: 2.412 local terms energy: -64.774270 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 2.000 (S_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: 209 Temperature: 0.900000 Total energy: -334.279873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.279873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.310496 (E_RNA) where: Base-Base interactions energy: -234.308 where: short stacking energy: -95.907 Base-Backbone interact. energy: -1.141 local terms energy: -98.861814 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -22.870 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: 209 Temperature: 0.964286 Total energy: -332.085247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.085247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.302851 (E_RNA) where: Base-Base interactions energy: -248.625 where: short stacking energy: -90.644 Base-Backbone interact. energy: -1.283 local terms energy: -82.395470 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -21.211 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: 5 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -304.477669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.477669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.610836 (E_RNA) where: Base-Base interactions energy: -218.032 where: short stacking energy: -84.776 Base-Backbone interact. energy: -0.732 local terms energy: -85.846170 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -16.331 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: 6 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -303.295214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.295214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.319106 (E_RNA) where: Base-Base interactions energy: -225.765 where: short stacking energy: -81.118 Base-Backbone interact. energy: -0.360 local terms energy: -77.194325 where: bonds (distance) C4'-P energy: -6.469 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -14.820 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: 209 Temperature: 1.157143 Total energy: -294.291906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.291906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.490186 (E_RNA) where: Base-Base interactions energy: -207.878 where: short stacking energy: -85.420 Base-Backbone interact. energy: 0.063 local terms energy: -86.674397 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -23.149 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: 4 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -287.608944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.608944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.661717 (E_RNA) where: Base-Base interactions energy: -210.286 where: short stacking energy: -80.072 Base-Backbone interact. energy: -1.161 local terms energy: -76.214644 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -16.245 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: 3 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -275.209260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.209260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.287810 (E_RNA) where: Base-Base interactions energy: -198.140 where: short stacking energy: -72.255 Base-Backbone interact. energy: 0.061 local terms energy: -77.209220 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -16.275 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: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -215.451577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.451577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.734104 (E_RNA) where: Base-Base interactions energy: -152.813 where: short stacking energy: -60.855 Base-Backbone interact. energy: -0.306 local terms energy: -63.615095 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -13.472 Dist. restrs. and SS energy: 1.283 (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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -321.634366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.634366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.774851 (E_RNA) where: Base-Base interactions energy: -227.843 where: short stacking energy: -84.546 Base-Backbone interact. energy: -0.801 local terms energy: -93.130367 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -24.237 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: 210 Temperature: 0.964286 Total energy: -325.914955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.914955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.976372 (E_RNA) where: Base-Base interactions energy: -237.019 where: short stacking energy: -94.711 Base-Backbone interact. energy: -0.784 local terms energy: -88.173712 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -21.325 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: 5 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -307.490425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.490425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.761818 (E_RNA) where: Base-Base interactions energy: -224.509 where: short stacking energy: -81.332 Base-Backbone interact. energy: 1.714 local terms energy: -84.967516 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -19.303 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: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -300.655418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.655418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.796130 (E_RNA) where: Base-Base interactions energy: -213.524 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.417 local terms energy: -86.855670 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -291.125530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.125530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.502622 (E_RNA) where: Base-Base interactions energy: -215.184 where: short stacking energy: -82.123 Base-Backbone interact. energy: 1.856 local terms energy: -78.174163 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -19.954 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: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -296.816246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.816246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.992831 (E_RNA) where: Base-Base interactions energy: -205.672 where: short stacking energy: -79.176 Base-Backbone interact. energy: -0.694 local terms energy: -90.627579 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -238.292107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.292107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.448212 (E_RNA) where: Base-Base interactions energy: -176.217 where: short stacking energy: -66.874 Base-Backbone interact. energy: 0.498 local terms energy: -62.728549 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -9.916 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: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -249.357831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.357831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.707172 (E_RNA) where: Base-Base interactions energy: -179.382 where: short stacking energy: -73.842 Base-Backbone interact. energy: -0.177 local terms energy: -70.148321 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -18.016 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: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -329.623472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.623472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.646534 (E_RNA) where: Base-Base interactions energy: -231.036 where: short stacking energy: -91.622 Base-Backbone interact. energy: -0.864 local terms energy: -97.746372 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -19.903 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: 211 Temperature: 0.964286 Total energy: -316.390144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.390144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.553553 (E_RNA) where: Base-Base interactions energy: -231.332 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.633 local terms energy: -84.587871 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -295.632289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.632289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.657024 (E_RNA) where: Base-Base interactions energy: -218.682 where: short stacking energy: -83.446 Base-Backbone interact. energy: -0.418 local terms energy: -76.556968 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -10.947 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -14.790 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: 211 Temperature: 1.092857 Total energy: -305.435991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.435991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.506436 (E_RNA) where: Base-Base interactions energy: -214.913 where: short stacking energy: -85.053 Base-Backbone interact. energy: 0.427 local terms energy: -91.020796 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -20.201 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: 4 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -290.445320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.445320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.641596 (E_RNA) where: Base-Base interactions energy: -211.411 where: short stacking energy: -79.235 Base-Backbone interact. energy: -0.853 local terms energy: -78.377406 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -19.851 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: 211 Temperature: 1.221429 Total energy: -296.246885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.246885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.458455 (E_RNA) where: Base-Base interactions energy: -212.312 where: short stacking energy: -92.566 Base-Backbone interact. energy: -0.724 local terms energy: -83.421875 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -244.157969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.157969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.768714 (E_RNA) where: Base-Base interactions energy: -176.121 where: short stacking energy: -59.461 Base-Backbone interact. energy: -0.885 local terms energy: -67.763063 where: bonds (distance) C4'-P energy: -7.505 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -257.354442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.354442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.601084 (E_RNA) where: Base-Base interactions energy: -180.238 where: short stacking energy: -69.787 Base-Backbone interact. energy: -0.048 local terms energy: -77.315300 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -15.994 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: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -324.350901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.350901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.385563 (E_RNA) where: Base-Base interactions energy: -226.155 where: short stacking energy: -85.267 Base-Backbone interact. energy: -0.364 local terms energy: -97.866468 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -21.935 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: 212 Temperature: 0.964286 Total energy: -327.165235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.165235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.411167 (E_RNA) where: Base-Base interactions energy: -234.195 where: short stacking energy: -89.600 Base-Backbone interact. energy: -0.321 local terms energy: -92.895256 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -20.498 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: 6 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -319.450384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.450384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.673222 (E_RNA) where: Base-Base interactions energy: -225.727 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.232 local terms energy: -93.714218 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -20.922 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: 5 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -284.353687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.353687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.582809 (E_RNA) where: Base-Base interactions energy: -207.329 where: short stacking energy: -78.143 Base-Backbone interact. energy: -0.842 local terms energy: -76.411971 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -15.773 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: 4 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -300.547507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.547507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.590351 (E_RNA) where: Base-Base interactions energy: -204.460 where: short stacking energy: -79.028 Base-Backbone interact. energy: -2.004 local terms energy: -94.126760 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -18.923 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: 7 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -283.828248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.828248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.829845 (E_RNA) where: Base-Base interactions energy: -200.335 where: short stacking energy: -85.093 Base-Backbone interact. energy: -1.647 local terms energy: -81.847643 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -22.374 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: 212 Temperature: 1.285714 Total energy: -230.956205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.956205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.579708 (E_RNA) where: Base-Base interactions energy: -161.686 where: short stacking energy: -56.806 Base-Backbone interact. energy: 0.773 local terms energy: -71.666690 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -239.612650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.612650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.172735 (E_RNA) where: Base-Base interactions energy: -177.633 where: short stacking energy: -70.138 Base-Backbone interact. energy: -1.410 local terms energy: -61.130000 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -10.991 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -326.903305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.903305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.903305 (E_RNA) where: Base-Base interactions energy: -228.554 where: short stacking energy: -92.021 Base-Backbone interact. energy: 1.411 local terms energy: -99.759843 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -320.330475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.330475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.353405 (E_RNA) where: Base-Base interactions energy: -231.929 where: short stacking energy: -83.642 Base-Backbone interact. energy: -0.505 local terms energy: -87.919026 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -24.259 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: 1 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -310.332139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.332139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.474246 (E_RNA) where: Base-Base interactions energy: -222.832 where: short stacking energy: -90.374 Base-Backbone interact. energy: -0.623 local terms energy: -87.019739 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -20.920 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: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -307.382438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.382438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.444836 (E_RNA) where: Base-Base interactions energy: -221.974 where: short stacking energy: -87.936 Base-Backbone interact. energy: 1.077 local terms energy: -86.547748 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -23.427 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: 213 Temperature: 1.157143 Total energy: -284.165419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.165419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.253040 (E_RNA) where: Base-Base interactions energy: -211.349 where: short stacking energy: -77.514 Base-Backbone interact. energy: 0.501 local terms energy: -73.404184 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -19.283 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: 7 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -305.054317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.054317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.205382 (E_RNA) where: Base-Base interactions energy: -222.442 where: short stacking energy: -85.463 Base-Backbone interact. energy: -0.473 local terms energy: -82.289707 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -25.600 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: 213 Temperature: 1.285714 Total energy: -238.592970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.592970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.011917 (E_RNA) where: Base-Base interactions energy: -163.200 where: short stacking energy: -65.313 Base-Backbone interact. energy: -0.654 local terms energy: -78.158262 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 3.419 (S_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: 213 Temperature: 1.350000 Total energy: -243.723105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.723105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.973549 (E_RNA) where: Base-Base interactions energy: -179.356 where: short stacking energy: -79.454 Base-Backbone interact. energy: 2.158 local terms energy: -66.775408 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -320.068075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.068075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.238435 (E_RNA) where: Base-Base interactions energy: -225.198 where: short stacking energy: -88.707 Base-Backbone interact. energy: -0.029 local terms energy: -95.011803 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -23.621 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: 8 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -318.267172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.267172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.281109 (E_RNA) where: Base-Base interactions energy: -225.674 where: short stacking energy: -83.343 Base-Backbone interact. energy: -0.543 local terms energy: -92.063370 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -22.474 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: 4 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -310.094591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.094591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.117897 (E_RNA) where: Base-Base interactions energy: -220.162 where: short stacking energy: -86.938 Base-Backbone interact. energy: -0.875 local terms energy: -89.081120 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -21.559 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: 1 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -304.513124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.513124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.819467 (E_RNA) where: Base-Base interactions energy: -223.419 where: short stacking energy: -85.486 Base-Backbone interact. energy: -0.689 local terms energy: -80.711476 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -18.684 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: 7 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -292.104532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.104532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.284101 (E_RNA) where: Base-Base interactions energy: -208.235 where: short stacking energy: -77.015 Base-Backbone interact. energy: -0.419 local terms energy: -83.629630 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -20.822 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: 5 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -279.806760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.806760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.960110 (E_RNA) where: Base-Base interactions energy: -208.325 where: short stacking energy: -75.060 Base-Backbone interact. energy: 0.311 local terms energy: -71.945748 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -10.971 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -18.489 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: 3 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -262.230905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.230905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.279184 (E_RNA) where: Base-Base interactions energy: -184.706 where: short stacking energy: -75.598 Base-Backbone interact. energy: -1.427 local terms energy: -76.145861 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -19.726 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: 214 Temperature: 1.350000 Total energy: -233.129306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.129306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.860675 (E_RNA) where: Base-Base interactions energy: -152.967 where: short stacking energy: -68.301 Base-Backbone interact. energy: -0.356 local terms energy: -80.538243 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -333.193702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.193702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.386638 (E_RNA) where: Base-Base interactions energy: -238.782 where: short stacking energy: -92.500 Base-Backbone interact. energy: -0.592 local terms energy: -94.012464 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -332.799197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.799197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.799197 (E_RNA) where: Base-Base interactions energy: -232.480 where: short stacking energy: -94.512 Base-Backbone interact. energy: -0.492 local terms energy: -99.827295 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -311.514353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.514353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.614470 (E_RNA) where: Base-Base interactions energy: -218.204 where: short stacking energy: -85.341 Base-Backbone interact. energy: -0.643 local terms energy: -92.766711 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -21.883 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: 7 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -311.030790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.030790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.196596 (E_RNA) where: Base-Base interactions energy: -220.301 where: short stacking energy: -83.846 Base-Backbone interact. energy: -0.177 local terms energy: -90.719161 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -24.291 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: 1 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -311.364523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.364523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.581154 (E_RNA) where: Base-Base interactions energy: -217.064 where: short stacking energy: -82.089 Base-Backbone interact. energy: -0.193 local terms energy: -94.324021 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -22.930 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: 5 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -285.808557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.808557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.858304 (E_RNA) where: Base-Base interactions energy: -208.506 where: short stacking energy: -75.640 Base-Backbone interact. energy: -0.871 local terms energy: -76.482092 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -256.122256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.122256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.337401 (E_RNA) where: Base-Base interactions energy: -172.051 where: short stacking energy: -75.323 Base-Backbone interact. energy: -0.309 local terms energy: -83.977393 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -18.196 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: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -209.070435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.070435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.330277 (E_RNA) where: Base-Base interactions energy: -151.397 where: short stacking energy: -55.289 Base-Backbone interact. energy: -0.457 local terms energy: -58.476263 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -6.991 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: 216 Temperature: 0.900000 Total energy: -329.496394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.496394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.712575 (E_RNA) where: Base-Base interactions energy: -233.912 where: short stacking energy: -91.955 Base-Backbone interact. energy: -0.372 local terms energy: -95.428874 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -22.165 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: 4 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -331.991256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.991256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.220345 (E_RNA) where: Base-Base interactions energy: -235.134 where: short stacking energy: -89.402 Base-Backbone interact. energy: 1.798 local terms energy: -98.884134 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -25.060 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -311.043233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.043233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.207208 (E_RNA) where: Base-Base interactions energy: -223.889 where: short stacking energy: -87.306 Base-Backbone interact. energy: -1.935 local terms energy: -85.383397 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -22.224 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: 7 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -291.809606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.809606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.842774 (E_RNA) where: Base-Base interactions energy: -210.375 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.460 local terms energy: -81.007594 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -290.787895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.787895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.788621 (E_RNA) where: Base-Base interactions energy: -212.395 where: short stacking energy: -80.967 Base-Backbone interact. energy: -0.310 local terms energy: -78.083219 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -18.175 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: 1 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -289.102564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.102564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.305842 (E_RNA) where: Base-Base interactions energy: -204.847 where: short stacking energy: -86.166 Base-Backbone interact. energy: -0.511 local terms energy: -83.948091 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -22.595 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: 3 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -262.470123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.470123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.751774 (E_RNA) where: Base-Base interactions energy: -175.894 where: short stacking energy: -70.867 Base-Backbone interact. energy: -1.348 local terms energy: -85.510278 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -22.387 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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -202.371123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.371123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.142409 (E_RNA) where: Base-Base interactions energy: -144.835 where: short stacking energy: -71.029 Base-Backbone interact. energy: -0.085 local terms energy: -64.221747 where: bonds (distance) C4'-P energy: -9.890 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 6.771 (S_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: -325.573303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.573303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.635401 (E_RNA) where: Base-Base interactions energy: -238.245 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.479 local terms energy: -86.910907 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -326.744636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.744636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.844949 (E_RNA) where: Base-Base interactions energy: -231.352 where: short stacking energy: -93.772 Base-Backbone interact. energy: 0.382 local terms energy: -95.875001 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -26.248 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: 8 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -312.032018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.032018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.201298 (E_RNA) where: Base-Base interactions energy: -223.808 where: short stacking energy: -79.935 Base-Backbone interact. energy: 1.254 local terms energy: -89.646888 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -20.284 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: 217 Temperature: 1.092857 Total energy: -308.893337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.893337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.165183 (E_RNA) where: Base-Base interactions energy: -227.950 where: short stacking energy: -88.636 Base-Backbone interact. energy: -0.815 local terms energy: -80.400101 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -285.170289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.170289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.170289 (E_RNA) where: Base-Base interactions energy: -209.552 where: short stacking energy: -79.747 Base-Backbone interact. energy: -0.346 local terms energy: -75.272924 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -276.842928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.842928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.734856 (E_RNA) where: Base-Base interactions energy: -190.460 where: short stacking energy: -79.912 Base-Backbone interact. energy: -0.528 local terms energy: -86.746315 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.892 (S_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: 217 Temperature: 1.285714 Total energy: -254.508560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.508560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.992722 (E_RNA) where: Base-Base interactions energy: -182.169 where: short stacking energy: -69.550 Base-Backbone interact. energy: 0.031 local terms energy: -72.854208 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -207.365019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.365019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.655333 (E_RNA) where: Base-Base interactions energy: -139.713 where: short stacking energy: -61.197 Base-Backbone interact. energy: -1.969 local terms energy: -69.973503 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -334.613925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.613925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.633504 (E_RNA) where: Base-Base interactions energy: -245.743 where: short stacking energy: -99.315 Base-Backbone interact. energy: -0.186 local terms energy: -88.704160 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -22.356 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: 6 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -331.352214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.352214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.389044 (E_RNA) where: Base-Base interactions energy: -239.858 where: short stacking energy: -99.680 Base-Backbone interact. energy: -0.542 local terms energy: -90.988761 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -22.882 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: 218 Temperature: 1.028571 Total energy: -316.718423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.718423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.871917 (E_RNA) where: Base-Base interactions energy: -225.924 where: short stacking energy: -91.776 Base-Backbone interact. energy: -0.441 local terms energy: -90.506720 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -308.711288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.711288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.897673 (E_RNA) where: Base-Base interactions energy: -215.682 where: short stacking energy: -80.505 Base-Backbone interact. energy: -0.768 local terms energy: -92.448178 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -18.082 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -287.391846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.391846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.612372 (E_RNA) where: Base-Base interactions energy: -209.154 where: short stacking energy: -84.001 Base-Backbone interact. energy: -0.289 local terms energy: -78.169202 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -18.386 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: 5 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -270.813920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.813920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.813920 (E_RNA) where: Base-Base interactions energy: -193.313 where: short stacking energy: -74.406 Base-Backbone interact. energy: -0.367 local terms energy: -77.133870 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -260.143390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.143390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.304949 (E_RNA) where: Base-Base interactions energy: -174.572 where: short stacking energy: -72.883 Base-Backbone interact. energy: -0.025 local terms energy: -85.707375 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -22.728 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: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -213.693055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.693055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.348358 (E_RNA) where: Base-Base interactions energy: -151.134 where: short stacking energy: -54.744 Base-Backbone interact. energy: 1.886 local terms energy: -65.099998 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -332.833640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.833640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.849092 (E_RNA) where: Base-Base interactions energy: -239.236 where: short stacking energy: -98.249 Base-Backbone interact. energy: -0.377 local terms energy: -93.236088 where: bonds (distance) C4'-P energy: -9.724 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -23.237 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: 6 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -327.732353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.732353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.765061 (E_RNA) where: Base-Base interactions energy: -234.416 where: short stacking energy: -97.657 Base-Backbone interact. energy: -0.522 local terms energy: -92.827310 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -317.889516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.889516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.889516 (E_RNA) where: Base-Base interactions energy: -235.229 where: short stacking energy: -82.443 Base-Backbone interact. energy: 0.230 local terms energy: -82.889725 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -11.743 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -300.091460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.091460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.383268 (E_RNA) where: Base-Base interactions energy: -214.140 where: short stacking energy: -76.371 Base-Backbone interact. energy: -0.614 local terms energy: -85.629107 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -17.187 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: 1 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -270.975277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.975277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.199384 (E_RNA) where: Base-Base interactions energy: -195.620 where: short stacking energy: -64.356 Base-Backbone interact. energy: -0.405 local terms energy: -75.174101 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -15.453 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: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -272.460318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.460318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.566489 (E_RNA) where: Base-Base interactions energy: -195.467 where: short stacking energy: -76.004 Base-Backbone interact. energy: -0.869 local terms energy: -76.230510 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -15.268 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: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -256.876265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.876265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.014418 (E_RNA) where: Base-Base interactions energy: -181.204 where: short stacking energy: -66.309 Base-Backbone interact. energy: -1.048 local terms energy: -74.762221 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -9.214 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -19.571 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: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -210.601086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.601086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.068856 (E_RNA) where: Base-Base interactions energy: -141.926 where: short stacking energy: -51.858 Base-Backbone interact. energy: -1.521 local terms energy: -69.622301 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -11.311 Dist. restrs. and SS energy: 2.468 (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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -336.381308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.381308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.508672 (E_RNA) where: Base-Base interactions energy: -240.179 where: short stacking energy: -101.132 Base-Backbone interact. energy: -0.442 local terms energy: -95.887522 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -24.696 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: 220 Temperature: 0.964286 Total energy: -336.904707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.904707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.915248 (E_RNA) where: Base-Base interactions energy: -240.369 where: short stacking energy: -100.688 Base-Backbone interact. energy: -0.661 local terms energy: -95.884938 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -24.118 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: 7 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -323.888160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.888160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.950756 (E_RNA) where: Base-Base interactions energy: -227.800 where: short stacking energy: -86.904 Base-Backbone interact. energy: -0.829 local terms energy: -95.321358 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -21.112 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: 8 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -304.270585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.270585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.281558 (E_RNA) where: Base-Base interactions energy: -217.067 where: short stacking energy: -83.866 Base-Backbone interact. energy: -0.556 local terms energy: -86.658636 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -20.593 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: 5 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -293.937278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.937278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.056547 (E_RNA) where: Base-Base interactions energy: -208.131 where: short stacking energy: -84.346 Base-Backbone interact. energy: -0.573 local terms energy: -85.352418 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -275.446871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.446871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.823705 (E_RNA) where: Base-Base interactions energy: -202.547 where: short stacking energy: -75.764 Base-Backbone interact. energy: -0.410 local terms energy: -72.866617 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -1.513 tors. eta vs tors. theta energy: -18.359 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: 3 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -268.064577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.064577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.311210 (E_RNA) where: Base-Base interactions energy: -183.003 where: short stacking energy: -77.849 Base-Backbone interact. energy: -0.140 local terms energy: -85.168168 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -206.966104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.966104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.906412 (E_RNA) where: Base-Base interactions energy: -141.522 where: short stacking energy: -60.397 Base-Backbone interact. energy: 1.842 local terms energy: -70.226153 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -14.064 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -338.285350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.285350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.430342 (E_RNA) where: Base-Base interactions energy: -232.842 where: short stacking energy: -95.585 Base-Backbone interact. energy: -1.062 local terms energy: -104.526161 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -26.648 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: 4 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -342.939312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.939312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.990158 (E_RNA) where: Base-Base interactions energy: -238.921 where: short stacking energy: -89.036 Base-Backbone interact. energy: -0.394 local terms energy: -103.675566 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -24.368 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: 7 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -325.642211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.642211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.766373 (E_RNA) where: Base-Base interactions energy: -236.520 where: short stacking energy: -91.933 Base-Backbone interact. energy: -0.496 local terms energy: -88.749632 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -21.697 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: 5 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -305.997803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.997803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.242688 (E_RNA) where: Base-Base interactions energy: -215.903 where: short stacking energy: -90.071 Base-Backbone interact. energy: -1.067 local terms energy: -89.272299 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -21.461 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: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -283.437448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.437448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.564925 (E_RNA) where: Base-Base interactions energy: -199.697 where: short stacking energy: -69.065 Base-Backbone interact. energy: -1.438 local terms energy: -82.429713 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -18.367 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: 1 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -291.137449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.137449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.265058 (E_RNA) where: Base-Base interactions energy: -208.398 where: short stacking energy: -81.370 Base-Backbone interact. energy: -0.763 local terms energy: -82.103941 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -24.525 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: 221 Temperature: 1.285714 Total energy: -267.589608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.589608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.615367 (E_RNA) where: Base-Base interactions energy: -183.047 where: short stacking energy: -71.919 Base-Backbone interact. energy: -0.258 local terms energy: -84.309919 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -19.751 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: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -193.961273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.961273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.851360 (E_RNA) where: Base-Base interactions energy: -133.925 where: short stacking energy: -42.968 Base-Backbone interact. energy: -0.211 local terms energy: -64.715396 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -342.206761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.206761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.387617 (E_RNA) where: Base-Base interactions energy: -241.420 where: short stacking energy: -99.191 Base-Backbone interact. energy: -1.445 local terms energy: -99.522402 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -24.841 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: 6 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -334.220818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.220818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.220818 (E_RNA) where: Base-Base interactions energy: -237.706 where: short stacking energy: -98.784 Base-Backbone interact. energy: 0.533 local terms energy: -97.047257 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -305.272004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.272004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.277344 (E_RNA) where: Base-Base interactions energy: -213.498 where: short stacking energy: -70.903 Base-Backbone interact. energy: -1.242 local terms energy: -90.537704 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -309.543704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.543704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.637297 (E_RNA) where: Base-Base interactions energy: -221.974 where: short stacking energy: -80.694 Base-Backbone interact. energy: -0.228 local terms energy: -87.434597 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -19.096 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: 1 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -304.242920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.242920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.362581 (E_RNA) where: Base-Base interactions energy: -216.783 where: short stacking energy: -85.964 Base-Backbone interact. energy: 0.086 local terms energy: -87.665341 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -293.306671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.306671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.484354 (E_RNA) where: Base-Base interactions energy: -221.328 where: short stacking energy: -83.624 Base-Backbone interact. energy: -0.622 local terms energy: -71.534604 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -234.832878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.832878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.841057 (E_RNA) where: Base-Base interactions energy: -155.143 where: short stacking energy: -67.415 Base-Backbone interact. energy: 0.862 local terms energy: -83.559861 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -245.314396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.314396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.777620 (E_RNA) where: Base-Base interactions energy: -170.825 where: short stacking energy: -67.037 Base-Backbone interact. energy: -0.222 local terms energy: -74.729735 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -13.727 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: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -339.569439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.569439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.664203 (E_RNA) where: Base-Base interactions energy: -240.002 where: short stacking energy: -96.971 Base-Backbone interact. energy: -0.337 local terms energy: -99.324420 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -26.108 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: 223 Temperature: 0.964286 Total energy: -317.199448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.199448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.454854 (E_RNA) where: Base-Base interactions energy: -223.769 where: short stacking energy: -90.391 Base-Backbone interact. energy: -0.249 local terms energy: -93.436860 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -21.013 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: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -335.164600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.164600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.532224 (E_RNA) where: Base-Base interactions energy: -242.355 where: short stacking energy: -94.141 Base-Backbone interact. energy: -0.300 local terms energy: -92.876961 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -300.738604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.738604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.865290 (E_RNA) where: Base-Base interactions energy: -206.890 where: short stacking energy: -78.362 Base-Backbone interact. energy: -0.253 local terms energy: -93.722348 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -22.652 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: 223 Temperature: 1.157143 Total energy: -317.564778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.564778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.619693 (E_RNA) where: Base-Base interactions energy: -222.797 where: short stacking energy: -86.850 Base-Backbone interact. energy: -0.745 local terms energy: -94.077503 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -21.992 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: 8 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -278.245472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.245472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.277411 (E_RNA) where: Base-Base interactions energy: -202.197 where: short stacking energy: -76.957 Base-Backbone interact. energy: 0.020 local terms energy: -76.100161 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -187.736090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.736090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.100937 (E_RNA) where: Base-Base interactions energy: -132.698 where: short stacking energy: -56.550 Base-Backbone interact. energy: -0.282 local terms energy: -60.120227 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 5.365 (S_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: 223 Temperature: 1.350000 Total energy: -259.480401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.480401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.938453 (E_RNA) where: Base-Base interactions energy: -174.895 where: short stacking energy: -74.807 Base-Backbone interact. energy: -0.020 local terms energy: -85.022812 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -21.653 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: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -346.531392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.531392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.532402 (E_RNA) where: Base-Base interactions energy: -251.358 where: short stacking energy: -97.121 Base-Backbone interact. energy: -0.913 local terms energy: -94.261557 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -24.382 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: 5 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -325.515593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.515593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.569921 (E_RNA) where: Base-Base interactions energy: -233.583 where: short stacking energy: -84.031 Base-Backbone interact. energy: -0.428 local terms energy: -91.558335 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -18.735 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: 1 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -312.572623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.572623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.779201 (E_RNA) where: Base-Base interactions energy: -226.062 where: short stacking energy: -94.718 Base-Backbone interact. energy: 0.780 local terms energy: -87.497290 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -25.780 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: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -316.093800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.093800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.425086 (E_RNA) where: Base-Base interactions energy: -235.252 where: short stacking energy: -87.831 Base-Backbone interact. energy: -0.948 local terms energy: -80.224620 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -19.848 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: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -323.835052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.835052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.057810 (E_RNA) where: Base-Base interactions energy: -226.722 where: short stacking energy: -92.120 Base-Backbone interact. energy: -0.451 local terms energy: -96.884629 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -24.048 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: 8 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -278.261024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.261024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.891040 (E_RNA) where: Base-Base interactions energy: -195.516 where: short stacking energy: -71.991 Base-Backbone interact. energy: -0.356 local terms energy: -83.019352 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -16.757 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -270.488138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.488138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.959024 (E_RNA) where: Base-Base interactions energy: -183.163 where: short stacking energy: -75.172 Base-Backbone interact. energy: -0.595 local terms energy: -87.200783 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -212.831769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.831769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.594792 (E_RNA) where: Base-Base interactions energy: -157.853 where: short stacking energy: -65.096 Base-Backbone interact. energy: -1.044 local terms energy: -59.698667 where: bonds (distance) C4'-P energy: -7.255 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -332.655252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.655252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.712021 (E_RNA) where: Base-Base interactions energy: -239.031 where: short stacking energy: -90.259 Base-Backbone interact. energy: -1.235 local terms energy: -92.446003 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -22.938 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: 1 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -326.738699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.738699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.778517 (E_RNA) where: Base-Base interactions energy: -230.524 where: short stacking energy: -95.278 Base-Backbone interact. energy: 0.119 local terms energy: -96.373121 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -21.479 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: 5 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -308.513661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.513661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.830588 (E_RNA) where: Base-Base interactions energy: -218.118 where: short stacking energy: -87.206 Base-Backbone interact. energy: -0.469 local terms energy: -90.243825 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -301.158301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.158301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.424627 (E_RNA) where: Base-Base interactions energy: -212.600 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.445 local terms energy: -88.379409 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -22.655 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: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -278.405136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.405136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.466985 (E_RNA) where: Base-Base interactions energy: -207.793 where: short stacking energy: -80.698 Base-Backbone interact. energy: -1.119 local terms energy: -69.554707 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -17.018 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: 3 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -271.635789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.635789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.119924 (E_RNA) where: Base-Base interactions energy: -184.324 where: short stacking energy: -77.137 Base-Backbone interact. energy: -0.595 local terms energy: -87.200783 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -270.705052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.705052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.784951 (E_RNA) where: Base-Base interactions energy: -191.917 where: short stacking energy: -71.665 Base-Backbone interact. energy: -0.765 local terms energy: -78.102701 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -11.955 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: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -246.417097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.417097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.952553 (E_RNA) where: Base-Base interactions energy: -169.854 where: short stacking energy: -68.631 Base-Backbone interact. energy: -0.605 local terms energy: -77.494194 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -335.533286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.533286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.751321 (E_RNA) where: Base-Base interactions energy: -234.176 where: short stacking energy: -84.408 Base-Backbone interact. energy: -0.017 local terms energy: -101.558682 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -326.734096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.734096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.775282 (E_RNA) where: Base-Base interactions energy: -234.547 where: short stacking energy: -92.908 Base-Backbone interact. energy: -0.214 local terms energy: -92.014694 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -24.145 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: 7 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -318.560358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.560358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.605875 (E_RNA) where: Base-Base interactions energy: -230.929 where: short stacking energy: -83.480 Base-Backbone interact. energy: -1.127 local terms energy: -86.549826 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -298.331853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.331853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.476646 (E_RNA) where: Base-Base interactions energy: -214.205 where: short stacking energy: -73.751 Base-Backbone interact. energy: -0.589 local terms energy: -83.682473 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -299.488477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.488477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.566028 (E_RNA) where: Base-Base interactions energy: -211.067 where: short stacking energy: -80.920 Base-Backbone interact. energy: -0.413 local terms energy: -88.086106 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -17.741 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: 3 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -245.512753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.512753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.926738 (E_RNA) where: Base-Base interactions energy: -175.363 where: short stacking energy: -69.291 Base-Backbone interact. energy: 0.484 local terms energy: -71.048100 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -12.396 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -258.701094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.701094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.701856 (E_RNA) where: Base-Base interactions energy: -190.299 where: short stacking energy: -63.280 Base-Backbone interact. energy: -1.089 local terms energy: -67.313704 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -215.976548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.976548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.814145 (E_RNA) where: Base-Base interactions energy: -150.228 where: short stacking energy: -65.821 Base-Backbone interact. energy: -0.536 local terms energy: -67.049891 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -9.744 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -333.495418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.495418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.541890 (E_RNA) where: Base-Base interactions energy: -239.234 where: short stacking energy: -97.397 Base-Backbone interact. energy: -0.741 local terms energy: -93.567201 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -22.589 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: 1 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -340.629117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.629117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.659933 (E_RNA) where: Base-Base interactions energy: -243.609 where: short stacking energy: -95.258 Base-Backbone interact. energy: 1.846 local terms energy: -98.897000 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -22.486 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: 227 Temperature: 1.028571 Total energy: -326.548249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.548249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.610026 (E_RNA) where: Base-Base interactions energy: -235.814 where: short stacking energy: -102.806 Base-Backbone interact. energy: -0.400 local terms energy: -90.396362 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -320.642157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.642157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.767637 (E_RNA) where: Base-Base interactions energy: -233.158 where: short stacking energy: -93.595 Base-Backbone interact. energy: 0.885 local terms energy: -88.494549 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -23.102 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: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -286.548172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.548172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.803828 (E_RNA) where: Base-Base interactions energy: -204.973 where: short stacking energy: -81.015 Base-Backbone interact. energy: -0.244 local terms energy: -81.586725 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -19.478 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: 227 Temperature: 1.221429 Total energy: -283.197040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.197040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.312383 (E_RNA) where: Base-Base interactions energy: -197.680 where: short stacking energy: -78.302 Base-Backbone interact. energy: -0.644 local terms energy: -84.988766 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -19.775 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: 3 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -257.611685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.611685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.938512 (E_RNA) where: Base-Base interactions energy: -184.034 where: short stacking energy: -72.863 Base-Backbone interact. energy: -0.264 local terms energy: -73.641021 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -199.439110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.439110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.722640 (E_RNA) where: Base-Base interactions energy: -143.364 where: short stacking energy: -48.918 Base-Backbone interact. energy: 0.494 local terms energy: -59.853197 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -7.247 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -340.737608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.737608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.747402 (E_RNA) where: Base-Base interactions energy: -242.728 where: short stacking energy: -99.308 Base-Backbone interact. energy: -0.218 local terms energy: -97.801965 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -24.516 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: 228 Temperature: 0.964286 Total energy: -325.993203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.993203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.431993 (E_RNA) where: Base-Base interactions energy: -230.377 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.594 local terms energy: -95.461015 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -316.862184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.862184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.960410 (E_RNA) where: Base-Base interactions energy: -231.237 where: short stacking energy: -89.456 Base-Backbone interact. energy: -0.162 local terms energy: -85.561368 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -23.019 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: 7 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -311.386275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.386275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.534901 (E_RNA) where: Base-Base interactions energy: -232.670 where: short stacking energy: -83.694 Base-Backbone interact. energy: -0.364 local terms energy: -78.500726 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -21.305 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: 5 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -297.211527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.211527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.307759 (E_RNA) where: Base-Base interactions energy: -204.599 where: short stacking energy: -77.881 Base-Backbone interact. energy: -0.957 local terms energy: -91.752126 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -20.055 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: 228 Temperature: 1.221429 Total energy: -278.404217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.404217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.509515 (E_RNA) where: Base-Base interactions energy: -205.473 where: short stacking energy: -69.255 Base-Backbone interact. energy: -0.256 local terms energy: -72.780025 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -12.096 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: 228 Temperature: 1.285714 Total energy: -252.775124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.775124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.969875 (E_RNA) where: Base-Base interactions energy: -185.018 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.491 local terms energy: -67.460968 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -13.269 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: 228 Temperature: 1.350000 Total energy: -206.178861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.178861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.288584 (E_RNA) where: Base-Base interactions energy: -139.217 where: short stacking energy: -55.229 Base-Backbone interact. energy: -0.156 local terms energy: -67.914749 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 1.110 (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: 229 Temperature: 0.900000 Total energy: -345.296148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.296148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.368547 (E_RNA) where: Base-Base interactions energy: -250.332 where: short stacking energy: -99.925 Base-Backbone interact. energy: -0.147 local terms energy: -94.889845 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -314.140609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.140609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.291691 (E_RNA) where: Base-Base interactions energy: -216.933 where: short stacking energy: -81.240 Base-Backbone interact. energy: -1.345 local terms energy: -96.014237 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -20.471 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: 6 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -306.561278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.561278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.935945 (E_RNA) where: Base-Base interactions energy: -229.372 where: short stacking energy: -87.444 Base-Backbone interact. energy: -0.142 local terms energy: -77.422307 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -9.878 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -17.066 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: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -324.977677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.977677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.109929 (E_RNA) where: Base-Base interactions energy: -225.797 where: short stacking energy: -85.676 Base-Backbone interact. energy: -0.651 local terms energy: -98.662439 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -22.751 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: 7 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -301.138073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.138073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.176300 (E_RNA) where: Base-Base interactions energy: -213.538 where: short stacking energy: -89.792 Base-Backbone interact. energy: 1.845 local terms energy: -89.482596 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -22.659 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: 3 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -257.546448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.546448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.682424 (E_RNA) where: Base-Base interactions energy: -188.366 where: short stacking energy: -75.305 Base-Backbone interact. energy: -0.181 local terms energy: -69.136148 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -10.141 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: 8 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -275.933585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.933585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.080737 (E_RNA) where: Base-Base interactions energy: -197.691 where: short stacking energy: -67.862 Base-Backbone interact. energy: 1.725 local terms energy: -80.114176 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -195.196200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.196200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.078301 (E_RNA) where: Base-Base interactions energy: -133.482 where: short stacking energy: -58.160 Base-Backbone interact. energy: -0.567 local terms energy: -66.029740 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -341.290420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.290420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.506599 (E_RNA) where: Base-Base interactions energy: -245.583 where: short stacking energy: -94.904 Base-Backbone interact. energy: -1.367 local terms energy: -94.555958 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -22.033 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: 230 Temperature: 0.964286 Total energy: -337.196643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.196643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.492106 (E_RNA) where: Base-Base interactions energy: -241.885 where: short stacking energy: -93.898 Base-Backbone interact. energy: -0.728 local terms energy: -94.879598 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -312.455427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.455427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.502344 (E_RNA) where: Base-Base interactions energy: -219.960 where: short stacking energy: -85.532 Base-Backbone interact. energy: -0.159 local terms energy: -92.383329 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -17.058 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: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -303.682413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.682413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.110440 (E_RNA) where: Base-Base interactions energy: -217.323 where: short stacking energy: -80.145 Base-Backbone interact. energy: -0.168 local terms energy: -86.619391 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -19.422 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: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -292.433122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.433122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.540362 (E_RNA) where: Base-Base interactions energy: -212.727 where: short stacking energy: -84.386 Base-Backbone interact. energy: 1.157 local terms energy: -80.970726 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -18.830 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: 3 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -256.212959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.212959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.287521 (E_RNA) where: Base-Base interactions energy: -178.926 where: short stacking energy: -66.275 Base-Backbone interact. energy: -0.509 local terms energy: -76.852744 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -16.089 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: 8 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -276.498635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.498635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.618558 (E_RNA) where: Base-Base interactions energy: -201.906 where: short stacking energy: -69.563 Base-Backbone interact. energy: -0.754 local terms energy: -73.958537 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -224.768985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.768985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.965333 (E_RNA) where: Base-Base interactions energy: -157.902 where: short stacking energy: -66.821 Base-Backbone interact. energy: -0.897 local terms energy: -67.166344 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 1.196 (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: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -336.716918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.716918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.783307 (E_RNA) where: Base-Base interactions energy: -240.377 where: short stacking energy: -101.432 Base-Backbone interact. energy: 0.287 local terms energy: -96.693188 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -26.656 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: 231 Temperature: 0.964286 Total energy: -342.923805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.923805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.943860 (E_RNA) where: Base-Base interactions energy: -242.769 where: short stacking energy: -93.189 Base-Backbone interact. energy: -0.208 local terms energy: -99.966720 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -25.886 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: 231 Temperature: 1.028571 Total energy: -308.419011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.419011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.807658 (E_RNA) where: Base-Base interactions energy: -229.132 where: short stacking energy: -92.331 Base-Backbone interact. energy: -0.300 local terms energy: -79.376379 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -10.814 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -296.990622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.990622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.023764 (E_RNA) where: Base-Base interactions energy: -210.326 where: short stacking energy: -77.172 Base-Backbone interact. energy: -0.401 local terms energy: -86.296895 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -315.006960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.006960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.290935 (E_RNA) where: Base-Base interactions energy: -231.274 where: short stacking energy: -89.298 Base-Backbone interact. energy: -0.351 local terms energy: -83.665284 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -285.731579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.731579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.817241 (E_RNA) where: Base-Base interactions energy: -216.470 where: short stacking energy: -88.231 Base-Backbone interact. energy: -0.402 local terms energy: -68.945535 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -256.082507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.082507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.621746 (E_RNA) where: Base-Base interactions energy: -173.481 where: short stacking energy: -65.981 Base-Backbone interact. energy: 0.294 local terms energy: -83.434480 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -221.534531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.534531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.753529 (E_RNA) where: Base-Base interactions energy: -146.915 where: short stacking energy: -64.521 Base-Backbone interact. energy: -0.008 local terms energy: -78.830605 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -337.124241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.124241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.163410 (E_RNA) where: Base-Base interactions energy: -237.514 where: short stacking energy: -96.445 Base-Backbone interact. energy: -0.328 local terms energy: -99.321717 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -23.080 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: 4 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -317.257395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.257395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.698895 (E_RNA) where: Base-Base interactions energy: -224.431 where: short stacking energy: -89.251 Base-Backbone interact. energy: -0.672 local terms energy: -92.595695 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -21.775 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: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -323.507863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.507863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.557634 (E_RNA) where: Base-Base interactions energy: -230.356 where: short stacking energy: -99.170 Base-Backbone interact. energy: 0.175 local terms energy: -93.376066 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -25.477 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: 232 Temperature: 1.092857 Total energy: -305.135106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.135106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.182529 (E_RNA) where: Base-Base interactions energy: -213.618 where: short stacking energy: -74.125 Base-Backbone interact. energy: -0.386 local terms energy: -91.179395 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -19.958 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: 232 Temperature: 1.157143 Total energy: -305.277794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.277794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.678016 (E_RNA) where: Base-Base interactions energy: -218.450 where: short stacking energy: -76.053 Base-Backbone interact. energy: -0.459 local terms energy: -86.769477 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -20.155 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: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -262.054415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.054415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.307191 (E_RNA) where: Base-Base interactions energy: -188.941 where: short stacking energy: -67.967 Base-Backbone interact. energy: -1.039 local terms energy: -72.327825 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -18.457 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: 2 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -229.220502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.220502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.804361 (E_RNA) where: Base-Base interactions energy: -161.963 where: short stacking energy: -56.524 Base-Backbone interact. energy: -0.107 local terms energy: -67.735114 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -2.118 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -235.084405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.084405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.153354 (E_RNA) where: Base-Base interactions energy: -170.574 where: short stacking energy: -57.393 Base-Backbone interact. energy: -0.735 local terms energy: -63.843528 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -9.953 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -335.936767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.936767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.022693 (E_RNA) where: Base-Base interactions energy: -234.492 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.621 local terms energy: -100.910365 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -329.079869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.079869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.198998 (E_RNA) where: Base-Base interactions energy: -228.794 where: short stacking energy: -87.350 Base-Backbone interact. energy: -0.968 local terms energy: -99.437540 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -26.400 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: 4 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -313.577298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.577298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.713177 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -86.842 Base-Backbone interact. energy: -0.489 local terms energy: -98.727065 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -26.048 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: 5 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -308.283920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.283920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.352719 (E_RNA) where: Base-Base interactions energy: -228.098 where: short stacking energy: -75.953 Base-Backbone interact. energy: -0.339 local terms energy: -79.915644 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -292.894030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.894030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.894332 (E_RNA) where: Base-Base interactions energy: -215.134 where: short stacking energy: -82.346 Base-Backbone interact. energy: -0.527 local terms energy: -77.232423 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -284.759577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.759577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.907837 (E_RNA) where: Base-Base interactions energy: -204.834 where: short stacking energy: -78.025 Base-Backbone interact. energy: -0.383 local terms energy: -79.690288 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -15.554 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: 2 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -208.687010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.687010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.064546 (E_RNA) where: Base-Base interactions energy: -137.495 where: short stacking energy: -50.388 Base-Backbone interact. energy: -0.361 local terms energy: -75.207917 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 4.378 (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: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -244.144842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.144842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.689059 (E_RNA) where: Base-Base interactions energy: -171.225 where: short stacking energy: -65.440 Base-Backbone interact. energy: -0.509 local terms energy: -72.955061 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -335.982614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.982614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.102514 (E_RNA) where: Base-Base interactions energy: -239.116 where: short stacking energy: -96.946 Base-Backbone interact. energy: -0.434 local terms energy: -96.553022 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -24.880 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: 234 Temperature: 0.964286 Total energy: -341.265082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.265082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.448330 (E_RNA) where: Base-Base interactions energy: -237.236 where: short stacking energy: -89.972 Base-Backbone interact. energy: -0.755 local terms energy: -103.457578 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -315.590630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.590630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.876670 (E_RNA) where: Base-Base interactions energy: -221.855 where: short stacking energy: -83.787 Base-Backbone interact. energy: -0.262 local terms energy: -93.760281 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -16.417 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: 4 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -307.835560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.835560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.199127 (E_RNA) where: Base-Base interactions energy: -220.297 where: short stacking energy: -85.283 Base-Backbone interact. energy: -0.328 local terms energy: -87.574623 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -18.285 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: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -301.244389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.244389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.313801 (E_RNA) where: Base-Base interactions energy: -215.010 where: short stacking energy: -86.561 Base-Backbone interact. energy: -0.886 local terms energy: -85.418180 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -22.568 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -273.115440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.115440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.289767 (E_RNA) where: Base-Base interactions energy: -184.952 where: short stacking energy: -75.157 Base-Backbone interact. energy: -0.160 local terms energy: -88.177998 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -16.688 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: 3 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -230.238554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.238554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.865737 (E_RNA) where: Base-Base interactions energy: -161.196 where: short stacking energy: -63.360 Base-Backbone interact. energy: -1.708 local terms energy: -68.961474 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. 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: -216.902716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.902716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.082510 (E_RNA) where: Base-Base interactions energy: -138.835 where: short stacking energy: -58.958 Base-Backbone interact. energy: -0.280 local terms energy: -79.967579 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -10.954 Dist. restrs. and SS energy: 2.180 (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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -329.047177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.047177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.083118 (E_RNA) where: Base-Base interactions energy: -234.137 where: short stacking energy: -96.215 Base-Backbone interact. energy: -0.392 local terms energy: -94.554292 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -24.443 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: 1 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -332.195282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.195282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.356263 (E_RNA) where: Base-Base interactions energy: -244.771 where: short stacking energy: -99.995 Base-Backbone interact. energy: -0.467 local terms energy: -87.118043 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -25.642 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: 235 Temperature: 1.028571 Total energy: -317.468209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.468209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.639942 (E_RNA) where: Base-Base interactions energy: -233.011 where: short stacking energy: -89.074 Base-Backbone interact. energy: -0.445 local terms energy: -84.184128 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -22.447 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: 8 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -312.433265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.433265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.518624 (E_RNA) where: Base-Base interactions energy: -215.127 where: short stacking energy: -86.316 Base-Backbone interact. energy: -2.455 local terms energy: -94.936898 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -306.451329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.451329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.852743 (E_RNA) where: Base-Base interactions energy: -220.844 where: short stacking energy: -85.196 Base-Backbone interact. energy: -0.314 local terms energy: -85.694758 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -23.373 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: 6 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -286.569299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.569299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.702172 (E_RNA) where: Base-Base interactions energy: -215.995 where: short stacking energy: -86.302 Base-Backbone interact. energy: -0.201 local terms energy: -70.505793 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -19.789 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: 3 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -233.140326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.140326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.443277 (E_RNA) where: Base-Base interactions energy: -165.044 where: short stacking energy: -58.759 Base-Backbone interact. energy: 2.276 local terms energy: -70.676152 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -228.031634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.031634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.386958 (E_RNA) where: Base-Base interactions energy: -156.220 where: short stacking energy: -60.640 Base-Backbone interact. energy: 3.382 local terms energy: -76.549806 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -15.378 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -333.061603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.061603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.067599 (E_RNA) where: Base-Base interactions energy: -241.619 where: short stacking energy: -98.290 Base-Backbone interact. energy: 2.925 local terms energy: -94.373535 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -26.325 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: 236 Temperature: 0.964286 Total energy: -335.984977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.984977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.066928 (E_RNA) where: Base-Base interactions energy: -243.038 where: short stacking energy: -91.045 Base-Backbone interact. energy: -1.480 local terms energy: -91.548717 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -22.974 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: 8 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -316.985192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.985192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.303636 (E_RNA) where: Base-Base interactions energy: -220.048 where: short stacking energy: -88.470 Base-Backbone interact. energy: -0.379 local terms energy: -96.876257 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -24.885 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: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -313.787581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.787581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.905373 (E_RNA) where: Base-Base interactions energy: -229.791 where: short stacking energy: -94.023 Base-Backbone interact. energy: -0.038 local terms energy: -84.076210 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -22.559 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: 6 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -278.355725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.355725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.462870 (E_RNA) where: Base-Base interactions energy: -212.639 where: short stacking energy: -78.711 Base-Backbone interact. energy: 0.889 local terms energy: -66.712840 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -17.861 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: 4 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -298.204072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.204072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.337531 (E_RNA) where: Base-Base interactions energy: -224.493 where: short stacking energy: -91.827 Base-Backbone interact. energy: -0.524 local terms energy: -73.320651 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -19.975 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: 3 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -241.889343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.889343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.499963 (E_RNA) where: Base-Base interactions energy: -164.183 where: short stacking energy: -64.462 Base-Backbone interact. energy: 0.250 local terms energy: -78.566754 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -199.285448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.285448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.084809 (E_RNA) where: Base-Base interactions energy: -140.748 where: short stacking energy: -52.149 Base-Backbone interact. energy: -0.420 local terms energy: -58.916740 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -9.641 flat angles C4'-P-C4' energy: -7.619 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -10.409 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -348.902288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.902288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.914489 (E_RNA) where: Base-Base interactions energy: -242.823 where: short stacking energy: -99.531 Base-Backbone interact. energy: 0.260 local terms energy: -106.351591 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -24.660 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: 1 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -335.071131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.071131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.540051 (E_RNA) where: Base-Base interactions energy: -239.677 where: short stacking energy: -99.673 Base-Backbone interact. energy: -1.214 local terms energy: -94.649799 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -23.024 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: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -310.756264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.756264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.869819 (E_RNA) where: Base-Base interactions energy: -213.797 where: short stacking energy: -84.392 Base-Backbone interact. energy: -0.650 local terms energy: -96.423126 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -25.757 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: 237 Temperature: 1.092857 Total energy: -312.648605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.648605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.668353 (E_RNA) where: Base-Base interactions energy: -230.825 where: short stacking energy: -91.516 Base-Backbone interact. energy: 0.614 local terms energy: -82.457144 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -23.164 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: 6 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -299.997733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.997733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.192626 (E_RNA) where: Base-Base interactions energy: -218.803 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.427 local terms energy: -80.962772 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -23.340 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: 4 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -298.196464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.196464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.440697 (E_RNA) where: Base-Base interactions energy: -210.866 where: short stacking energy: -78.943 Base-Backbone interact. energy: -0.799 local terms energy: -86.775108 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -253.381848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.381848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.664481 (E_RNA) where: Base-Base interactions energy: -169.979 where: short stacking energy: -66.993 Base-Backbone interact. energy: -0.057 local terms energy: -83.628253 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -20.058 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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -201.178947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.178947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.977010 (E_RNA) where: Base-Base interactions energy: -127.756 where: short stacking energy: -54.632 Base-Backbone interact. energy: -1.485 local terms energy: -79.735544 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -15.162 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: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -339.138322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.138322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.221997 (E_RNA) where: Base-Base interactions energy: -241.284 where: short stacking energy: -101.246 Base-Backbone interact. energy: -1.251 local terms energy: -96.686836 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -25.620 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: 238 Temperature: 0.964286 Total energy: -333.862875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.862875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.880813 (E_RNA) where: Base-Base interactions energy: -237.870 where: short stacking energy: -95.222 Base-Backbone interact. energy: -0.648 local terms energy: -95.362756 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -22.865 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: 5 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -326.278364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.278364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.307779 (E_RNA) where: Base-Base interactions energy: -231.986 where: short stacking energy: -95.249 Base-Backbone interact. energy: -0.469 local terms energy: -93.852707 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -26.359 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: 8 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -310.314410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.314410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.323126 (E_RNA) where: Base-Base interactions energy: -227.441 where: short stacking energy: -79.732 Base-Backbone interact. energy: -1.324 local terms energy: -81.557839 where: bonds (distance) C4'-P energy: -11.069 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -23.932 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: 4 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -293.258543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.258543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.311705 (E_RNA) where: Base-Base interactions energy: -200.926 where: short stacking energy: -77.680 Base-Backbone interact. energy: -1.168 local terms energy: -91.217497 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -301.706581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.706581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.767636 (E_RNA) where: Base-Base interactions energy: -215.157 where: short stacking energy: -86.201 Base-Backbone interact. energy: 0.293 local terms energy: -86.903682 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -246.019485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.019485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.571504 (E_RNA) where: Base-Base interactions energy: -168.734 where: short stacking energy: -64.132 Base-Backbone interact. energy: -0.316 local terms energy: -77.521715 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -18.382 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -195.094587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.094587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.670370 (E_RNA) where: Base-Base interactions energy: -145.644 where: short stacking energy: -63.134 Base-Backbone interact. energy: -0.245 local terms energy: -60.781638 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 11.576 (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: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -337.420557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.420557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.613593 (E_RNA) where: Base-Base interactions energy: -242.654 where: short stacking energy: -103.308 Base-Backbone interact. energy: -0.722 local terms energy: -94.237613 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -320.680388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.680388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.719558 (E_RNA) where: Base-Base interactions energy: -232.002 where: short stacking energy: -92.962 Base-Backbone interact. energy: -0.448 local terms energy: -88.268816 where: bonds (distance) C4'-P energy: -7.826 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -22.052 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: 5 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -319.276422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.276422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.336861 (E_RNA) where: Base-Base interactions energy: -234.720 where: short stacking energy: -84.294 Base-Backbone interact. energy: -0.512 local terms energy: -84.104546 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -22.845 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: 8 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -303.707186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.707186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.755015 (E_RNA) where: Base-Base interactions energy: -213.271 where: short stacking energy: -83.058 Base-Backbone interact. energy: -0.226 local terms energy: -90.257337 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -292.825136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.825136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.950052 (E_RNA) where: Base-Base interactions energy: -207.760 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.117 local terms energy: -85.072835 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -17.885 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: 239 Temperature: 1.221429 Total energy: -290.549742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.549742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.752256 (E_RNA) where: Base-Base interactions energy: -213.107 where: short stacking energy: -84.580 Base-Backbone interact. energy: -0.162 local terms energy: -77.483521 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -21.654 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: 3 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -245.565317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.565317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.400522 (E_RNA) where: Base-Base interactions energy: -178.983 where: short stacking energy: -73.284 Base-Backbone interact. energy: -0.010 local terms energy: -68.407232 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -11.516 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -2.933 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -204.697570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.697570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.692778 (E_RNA) where: Base-Base interactions energy: -139.124 where: short stacking energy: -58.487 Base-Backbone interact. energy: 0.226 local terms energy: -76.794856 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -335.227712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.227712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.305276 (E_RNA) where: Base-Base interactions energy: -238.564 where: short stacking energy: -98.534 Base-Backbone interact. energy: -0.599 local terms energy: -96.142024 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -24.320 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: 7 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -323.751144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.751144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.948467 (E_RNA) where: Base-Base interactions energy: -235.446 where: short stacking energy: -97.490 Base-Backbone interact. energy: 1.633 local terms energy: -90.135563 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -312.933728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.933728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.009009 (E_RNA) where: Base-Base interactions energy: -221.710 where: short stacking energy: -86.578 Base-Backbone interact. energy: -0.356 local terms energy: -90.943585 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -22.662 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: 240 Temperature: 1.092857 Total energy: -301.333548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.333548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.540955 (E_RNA) where: Base-Base interactions energy: -216.420 where: short stacking energy: -88.855 Base-Backbone interact. energy: -2.032 local terms energy: -83.089370 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -286.887231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.887231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.085631 (E_RNA) where: Base-Base interactions energy: -205.104 where: short stacking energy: -77.725 Base-Backbone interact. energy: -0.659 local terms energy: -81.323024 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -21.412 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: 6 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -271.307912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.307912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.362545 (E_RNA) where: Base-Base interactions energy: -187.649 where: short stacking energy: -65.901 Base-Backbone interact. energy: -0.454 local terms energy: -83.259264 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -19.976 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: 240 Temperature: 1.285714 Total energy: -259.637059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.637059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.312490 (E_RNA) where: Base-Base interactions energy: -186.631 where: short stacking energy: -82.871 Base-Backbone interact. energy: -0.011 local terms energy: -74.671255 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 1.675 (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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -196.395835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.395835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.545872 (E_RNA) where: Base-Base interactions energy: -125.713 where: short stacking energy: -55.116 Base-Backbone interact. energy: 2.583 local terms energy: -81.416425 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -13.293 Dist. restrs. and SS energy: 8.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -348.628131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.628131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.658469 (E_RNA) where: Base-Base interactions energy: -249.109 where: short stacking energy: -96.862 Base-Backbone interact. energy: -0.527 local terms energy: -99.022891 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -328.344238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.344238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.396151 (E_RNA) where: Base-Base interactions energy: -232.025 where: short stacking energy: -102.209 Base-Backbone interact. energy: 0.054 local terms energy: -96.425208 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -27.501 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: 5 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -319.906955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.906955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.084384 (E_RNA) where: Base-Base interactions energy: -241.512 where: short stacking energy: -91.577 Base-Backbone interact. energy: -1.456 local terms energy: -77.116269 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -9.444 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -21.138 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: 4 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -303.650780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.650780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.792427 (E_RNA) where: Base-Base interactions energy: -225.462 where: short stacking energy: -95.635 Base-Backbone interact. energy: -0.233 local terms energy: -78.097189 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -21.737 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: 8 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -279.551775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.551775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.775185 (E_RNA) where: Base-Base interactions energy: -201.625 where: short stacking energy: -76.450 Base-Backbone interact. energy: -0.786 local terms energy: -77.364754 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -18.155 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: 6 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -295.461877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.461877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.620562 (E_RNA) where: Base-Base interactions energy: -203.604 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.390 local terms energy: -91.626147 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -227.659846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.659846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.984609 (E_RNA) where: Base-Base interactions energy: -153.137 where: short stacking energy: -55.289 Base-Backbone interact. energy: -0.855 local terms energy: -73.992416 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -10.575 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: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -191.746351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.746351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.667420 (E_RNA) where: Base-Base interactions energy: -129.367 where: short stacking energy: -49.134 Base-Backbone interact. energy: -0.546 local terms energy: -71.754955 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 9.921 (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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -326.196972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.196972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.214856 (E_RNA) where: Base-Base interactions energy: -228.170 where: short stacking energy: -94.189 Base-Backbone interact. energy: -0.196 local terms energy: -97.848582 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -23.690 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: 1 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -338.806689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.806689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.896048 (E_RNA) where: Base-Base interactions energy: -244.323 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.286 local terms energy: -94.287588 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -24.174 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: 5 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -325.918389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.918389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.918389 (E_RNA) where: Base-Base interactions energy: -240.465 where: short stacking energy: -89.313 Base-Backbone interact. energy: -0.397 local terms energy: -85.056495 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -299.095207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.095207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.223133 (E_RNA) where: Base-Base interactions energy: -210.975 where: short stacking energy: -86.761 Base-Backbone interact. energy: -0.085 local terms energy: -88.162702 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -19.494 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: 6 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -298.528903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.528903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.670409 (E_RNA) where: Base-Base interactions energy: -213.878 where: short stacking energy: -87.237 Base-Backbone interact. energy: -1.043 local terms energy: -83.749405 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -279.843053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.843053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.054259 (E_RNA) where: Base-Base interactions energy: -200.067 where: short stacking energy: -78.818 Base-Backbone interact. energy: -0.474 local terms energy: -79.513487 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -20.415 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: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -242.685499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.685499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.210309 (E_RNA) where: Base-Base interactions energy: -180.299 where: short stacking energy: -61.544 Base-Backbone interact. energy: 1.276 local terms energy: -64.187549 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -184.186342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.186342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.662010 (E_RNA) where: Base-Base interactions energy: -119.142 where: short stacking energy: -45.172 Base-Backbone interact. energy: -0.768 local terms energy: -69.752424 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -328.555697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.555697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.616824 (E_RNA) where: Base-Base interactions energy: -229.542 where: short stacking energy: -93.967 Base-Backbone interact. energy: -0.980 local terms energy: -98.094749 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -24.275 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: 243 Temperature: 0.964286 Total energy: -338.900447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.900447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.988908 (E_RNA) where: Base-Base interactions energy: -240.417 where: short stacking energy: -96.365 Base-Backbone interact. energy: 0.183 local terms energy: -98.755359 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -24.697 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: 5 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -319.519057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.519057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.625690 (E_RNA) where: Base-Base interactions energy: -229.427 where: short stacking energy: -91.745 Base-Backbone interact. energy: 0.330 local terms energy: -90.528848 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -22.914 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: 4 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -295.814554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.814554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.939237 (E_RNA) where: Base-Base interactions energy: -205.269 where: short stacking energy: -73.240 Base-Backbone interact. energy: -1.165 local terms energy: -89.504910 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -23.048 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -290.179447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.179447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.269124 (E_RNA) where: Base-Base interactions energy: -204.782 where: short stacking energy: -73.800 Base-Backbone interact. energy: -1.354 local terms energy: -84.132535 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -251.081077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.081077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.654011 (E_RNA) where: Base-Base interactions energy: -180.306 where: short stacking energy: -61.462 Base-Backbone interact. energy: -0.032 local terms energy: -71.316139 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -12.090 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: 8 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -265.951013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.951013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.053770 (E_RNA) where: Base-Base interactions energy: -189.687 where: short stacking energy: -69.086 Base-Backbone interact. energy: -0.629 local terms energy: -75.738260 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -16.530 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: 243 Temperature: 1.350000 Total energy: -200.194425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.194425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.334323 (E_RNA) where: Base-Base interactions energy: -143.282 where: short stacking energy: -58.364 Base-Backbone interact. energy: 0.452 local terms energy: -61.504613 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. 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: -342.164936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.164936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.186997 (E_RNA) where: Base-Base interactions energy: -244.075 where: short stacking energy: -91.098 Base-Backbone interact. energy: -1.061 local terms energy: -97.051012 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -315.028544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.028544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.143959 (E_RNA) where: Base-Base interactions energy: -221.869 where: short stacking energy: -85.762 Base-Backbone interact. energy: -0.673 local terms energy: -92.601791 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -320.497934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.497934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.523934 (E_RNA) where: Base-Base interactions energy: -228.272 where: short stacking energy: -91.749 Base-Backbone interact. energy: -1.285 local terms energy: -90.966611 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -24.396 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: 4 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -300.785654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.785654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.796045 (E_RNA) where: Base-Base interactions energy: -216.759 where: short stacking energy: -88.269 Base-Backbone interact. energy: -0.061 local terms energy: -83.975399 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -287.127384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.127384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.269656 (E_RNA) where: Base-Base interactions energy: -201.436 where: short stacking energy: -72.571 Base-Backbone interact. energy: -0.454 local terms energy: -85.379328 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -256.326902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.326902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.844076 (E_RNA) where: Base-Base interactions energy: -179.001 where: short stacking energy: -75.047 Base-Backbone interact. energy: -1.372 local terms energy: -77.470801 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -11.515 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -210.348412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.348412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.526816 (E_RNA) where: Base-Base interactions energy: -145.167 where: short stacking energy: -54.732 Base-Backbone interact. energy: -0.278 local terms energy: -70.082005 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -7.962 Dist. restrs. and SS energy: 5.178 (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: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -268.060949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.060949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.082843 (E_RNA) where: Base-Base interactions energy: -188.122 where: short stacking energy: -73.948 Base-Backbone interact. energy: -0.071 local terms energy: -79.890366 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -19.597 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: 245 Temperature: 0.900000 Total energy: -336.880374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.880374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.969109 (E_RNA) where: Base-Base interactions energy: -239.844 where: short stacking energy: -92.340 Base-Backbone interact. energy: -0.355 local terms energy: -96.769536 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -22.890 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: 245 Temperature: 0.964286 Total energy: -333.214496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.214496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.251620 (E_RNA) where: Base-Base interactions energy: -237.267 where: short stacking energy: -86.549 Base-Backbone interact. energy: -0.634 local terms energy: -95.350678 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -24.708 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: 245 Temperature: 1.028571 Total energy: -317.874002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.874002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.898546 (E_RNA) where: Base-Base interactions energy: -228.154 where: short stacking energy: -84.998 Base-Backbone interact. energy: -0.419 local terms energy: -89.326004 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -20.314 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: 245 Temperature: 1.092857 Total energy: -297.020342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.020342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.209842 (E_RNA) where: Base-Base interactions energy: -206.379 where: short stacking energy: -80.235 Base-Backbone interact. energy: -0.410 local terms energy: -90.421248 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -21.150 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: 4 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -298.223858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.223858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.302246 (E_RNA) where: Base-Base interactions energy: -215.668 where: short stacking energy: -80.878 Base-Backbone interact. energy: -0.779 local terms energy: -81.854547 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -19.339 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: 3 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -260.766572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.766572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.362561 (E_RNA) where: Base-Base interactions energy: -180.822 where: short stacking energy: -78.920 Base-Backbone interact. energy: -0.011 local terms energy: -80.530059 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -204.613165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.613165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.197980 (E_RNA) where: Base-Base interactions energy: -143.396 where: short stacking energy: -57.807 Base-Backbone interact. energy: -0.064 local terms energy: -64.737821 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -278.259341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.259341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.291832 (E_RNA) where: Base-Base interactions energy: -192.477 where: short stacking energy: -73.640 Base-Backbone interact. energy: -0.956 local terms energy: -84.858989 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -16.864 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: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -348.173380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.173380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.182962 (E_RNA) where: Base-Base interactions energy: -248.016 where: short stacking energy: -98.613 Base-Backbone interact. energy: -0.127 local terms energy: -100.040341 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -25.180 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: 5 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -340.190326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.190326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.536817 (E_RNA) where: Base-Base interactions energy: -244.089 where: short stacking energy: -96.234 Base-Backbone interact. energy: 0.319 local terms energy: -96.766527 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -307.881998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.881998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.951259 (E_RNA) where: Base-Base interactions energy: -226.155 where: short stacking energy: -85.394 Base-Backbone interact. energy: 0.459 local terms energy: -82.254604 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -303.882605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.882605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.014528 (E_RNA) where: Base-Base interactions energy: -212.814 where: short stacking energy: -87.376 Base-Backbone interact. energy: -0.438 local terms energy: -90.762547 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -21.640 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: 4 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -310.453598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.453598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.484289 (E_RNA) where: Base-Base interactions energy: -220.120 where: short stacking energy: -80.195 Base-Backbone interact. energy: 0.372 local terms energy: -90.736598 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -251.581240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.581240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.727940 (E_RNA) where: Base-Base interactions energy: -172.118 where: short stacking energy: -69.153 Base-Backbone interact. energy: -1.257 local terms energy: -80.353276 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -15.982 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: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -294.298097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.298097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.638933 (E_RNA) where: Base-Base interactions energy: -213.753 where: short stacking energy: -80.786 Base-Backbone interact. energy: -0.498 local terms energy: -80.388054 where: bonds (distance) C4'-P energy: -9.242 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -18.497 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: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -184.952595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.952595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.819042 (E_RNA) where: Base-Base interactions energy: -124.397 where: short stacking energy: -44.738 Base-Backbone interact. energy: -0.839 local terms energy: -68.583714 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. 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: -349.097696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.097696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.220059 (E_RNA) where: Base-Base interactions energy: -254.115 where: short stacking energy: -103.015 Base-Backbone interact. energy: -0.427 local terms energy: -94.678092 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -23.646 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: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -342.879037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.879037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.065098 (E_RNA) where: Base-Base interactions energy: -245.502 where: short stacking energy: -97.291 Base-Backbone interact. energy: -0.715 local terms energy: -96.848067 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -302.522315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.522315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.566799 (E_RNA) where: Base-Base interactions energy: -214.334 where: short stacking energy: -82.928 Base-Backbone interact. energy: -0.405 local terms energy: -87.827901 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -309.552554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.552554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.764717 (E_RNA) where: Base-Base interactions energy: -220.719 where: short stacking energy: -87.867 Base-Backbone interact. energy: -0.152 local terms energy: -88.893807 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -25.165 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: 6 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -296.327358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.327358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.754194 (E_RNA) where: Base-Base interactions energy: -210.027 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.462 local terms energy: -86.265995 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -290.382605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.382605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.820467 (E_RNA) where: Base-Base interactions energy: -208.940 where: short stacking energy: -87.531 Base-Backbone interact. energy: -1.443 local terms energy: -80.437425 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -18.907 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: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -240.071079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.071079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.474040 (E_RNA) where: Base-Base interactions energy: -166.472 where: short stacking energy: -66.334 Base-Backbone interact. energy: -0.038 local terms energy: -73.964109 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -18.935 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -197.736240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.736240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.122888 (E_RNA) where: Base-Base interactions energy: -131.622 where: short stacking energy: -58.424 Base-Backbone interact. energy: -0.779 local terms energy: -72.721307 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 7.387 (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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -343.438693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.438693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.489596 (E_RNA) where: Base-Base interactions energy: -250.915 where: short stacking energy: -98.074 Base-Backbone interact. energy: -0.461 local terms energy: -92.112964 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -339.315592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.315592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.501363 (E_RNA) where: Base-Base interactions energy: -242.189 where: short stacking energy: -94.141 Base-Backbone interact. energy: -1.236 local terms energy: -96.075619 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -321.214111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.214111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.386926 (E_RNA) where: Base-Base interactions energy: -231.216 where: short stacking energy: -88.335 Base-Backbone interact. energy: -0.550 local terms energy: -89.620955 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -312.373150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.373150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.568797 (E_RNA) where: Base-Base interactions energy: -223.348 where: short stacking energy: -92.018 Base-Backbone interact. energy: -1.201 local terms energy: -88.020343 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -300.034856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.034856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.154907 (E_RNA) where: Base-Base interactions energy: -210.673 where: short stacking energy: -76.982 Base-Backbone interact. energy: -0.852 local terms energy: -88.630437 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -20.723 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: 6 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -303.132392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.132392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.268513 (E_RNA) where: Base-Base interactions energy: -220.737 where: short stacking energy: -86.261 Base-Backbone interact. energy: 0.369 local terms energy: -82.901145 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -21.546 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: 2 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -201.990199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.990199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.512214 (E_RNA) where: Base-Base interactions energy: -136.422 where: short stacking energy: -64.555 Base-Backbone interact. energy: -0.425 local terms energy: -75.665960 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 10.522 (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: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -241.588119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.588119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.902913 (E_RNA) where: Base-Base interactions energy: -164.001 where: short stacking energy: -69.475 Base-Backbone interact. energy: -0.024 local terms energy: -78.877478 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: 1.315 (S_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: 249 Temperature: 0.900000 Total energy: -339.266186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.266186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.296980 (E_RNA) where: Base-Base interactions energy: -243.490 where: short stacking energy: -86.904 Base-Backbone interact. energy: -0.736 local terms energy: -95.070895 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -23.399 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: 4 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -326.044840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.044840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.078940 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -87.684 Base-Backbone interact. energy: -0.809 local terms energy: -87.577995 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -21.211 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: 1 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -333.272758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.272758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.337445 (E_RNA) where: Base-Base interactions energy: -243.247 where: short stacking energy: -87.714 Base-Backbone interact. energy: -0.428 local terms energy: -89.662945 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -19.213 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: 7 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -319.852738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.852738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.852738 (E_RNA) where: Base-Base interactions energy: -220.765 where: short stacking energy: -83.337 Base-Backbone interact. energy: -0.379 local terms energy: -98.709412 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -304.712282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.712282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.964065 (E_RNA) where: Base-Base interactions energy: -216.856 where: short stacking energy: -78.141 Base-Backbone interact. energy: -0.924 local terms energy: -87.184250 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -19.885 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: 249 Temperature: 1.221429 Total energy: -295.473056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.473056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.636996 (E_RNA) where: Base-Base interactions energy: -214.458 where: short stacking energy: -81.000 Base-Backbone interact. energy: -0.563 local terms energy: -80.616417 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -21.336 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: 2 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -198.877396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.877396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.058039 (E_RNA) where: Base-Base interactions energy: -143.686 where: short stacking energy: -57.214 Base-Backbone interact. energy: 0.666 local terms energy: -62.037772 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: 6.181 (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: 249 Temperature: 1.350000 Total energy: -238.680542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.680542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.432501 (E_RNA) where: Base-Base interactions energy: -162.602 where: short stacking energy: -65.700 Base-Backbone interact. energy: -0.261 local terms energy: -78.569191 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -332.047751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.047751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.205923 (E_RNA) where: Base-Base interactions energy: -236.402 where: short stacking energy: -86.036 Base-Backbone interact. energy: 1.703 local terms energy: -97.506332 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -20.871 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: 5 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -320.849430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.849430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.911622 (E_RNA) where: Base-Base interactions energy: -231.586 where: short stacking energy: -98.294 Base-Backbone interact. energy: -0.288 local terms energy: -89.037276 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -25.152 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: 1 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -334.222175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.222175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.438238 (E_RNA) where: Base-Base interactions energy: -241.388 where: short stacking energy: -86.238 Base-Backbone interact. energy: -1.015 local terms energy: -92.034618 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -21.081 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: 7 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -309.741973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.741973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.937519 (E_RNA) where: Base-Base interactions energy: -215.641 where: short stacking energy: -85.301 Base-Backbone interact. energy: -0.295 local terms energy: -94.000936 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -293.969191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.969191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.354542 (E_RNA) where: Base-Base interactions energy: -208.167 where: short stacking energy: -84.575 Base-Backbone interact. energy: -0.581 local terms energy: -85.607173 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -18.020 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: 8 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -270.218780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.218780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.340056 (E_RNA) where: Base-Base interactions energy: -194.043 where: short stacking energy: -67.456 Base-Backbone interact. energy: -0.585 local terms energy: -75.711640 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -232.510550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.510550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.597290 (E_RNA) where: Base-Base interactions energy: -163.349 where: short stacking energy: -66.961 Base-Backbone interact. energy: -0.295 local terms energy: -70.953549 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -194.048168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.048168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.623077 (E_RNA) where: Base-Base interactions energy: -132.961 where: short stacking energy: -52.766 Base-Backbone interact. energy: 3.698 local terms energy: -68.359965 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -330.748661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.748661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.082663 (E_RNA) where: Base-Base interactions energy: -232.676 where: short stacking energy: -91.954 Base-Backbone interact. energy: -0.329 local terms energy: -98.077409 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -334.023830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.023830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.073798 (E_RNA) where: Base-Base interactions energy: -237.132 where: short stacking energy: -88.688 Base-Backbone interact. energy: 1.081 local terms energy: -98.022521 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -22.018 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: 5 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -311.838646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.838646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.047657 (E_RNA) where: Base-Base interactions energy: -228.642 where: short stacking energy: -90.341 Base-Backbone interact. energy: -0.906 local terms energy: -82.499694 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -23.808 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: 6 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -308.000960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.000960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.234578 (E_RNA) where: Base-Base interactions energy: -218.815 where: short stacking energy: -94.458 Base-Backbone interact. energy: -0.575 local terms energy: -88.844244 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -21.289 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: 7 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -301.051103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.051103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.391516 (E_RNA) where: Base-Base interactions energy: -212.186 where: short stacking energy: -83.861 Base-Backbone interact. energy: -1.972 local terms energy: -87.233685 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -21.320 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: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -283.565530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.565530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.636919 (E_RNA) where: Base-Base interactions energy: -197.491 where: short stacking energy: -77.728 Base-Backbone interact. energy: -0.518 local terms energy: -85.628049 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -15.761 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: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -234.052465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.052465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.201302 (E_RNA) where: Base-Base interactions energy: -169.068 where: short stacking energy: -68.062 Base-Backbone interact. energy: -0.320 local terms energy: -66.813633 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -10.731 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. 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: -204.462645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.462645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.948127 (E_RNA) where: Base-Base interactions energy: -139.152 where: short stacking energy: -56.282 Base-Backbone interact. energy: -0.025 local terms energy: -70.771765 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -340.523505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.523505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.601053 (E_RNA) where: Base-Base interactions energy: -242.241 where: short stacking energy: -93.049 Base-Backbone interact. energy: -0.492 local terms energy: -97.868630 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -22.229 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: 4 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -342.774725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.774725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.814583 (E_RNA) where: Base-Base interactions energy: -238.218 where: short stacking energy: -93.842 Base-Backbone interact. energy: -2.206 local terms energy: -102.391044 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -23.327 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: 6 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -317.362426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.362426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.526231 (E_RNA) where: Base-Base interactions energy: -215.782 where: short stacking energy: -89.166 Base-Backbone interact. energy: -0.629 local terms energy: -101.115466 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -24.633 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: 5 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -308.940653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.940653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.025720 (E_RNA) where: Base-Base interactions energy: -219.216 where: short stacking energy: -92.441 Base-Backbone interact. energy: 1.824 local terms energy: -91.633834 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -22.759 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: 7 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -299.743221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.743221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.772685 (E_RNA) where: Base-Base interactions energy: -206.998 where: short stacking energy: -73.871 Base-Backbone interact. energy: 0.032 local terms energy: -92.806806 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -21.913 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: 252 Temperature: 1.221429 Total energy: -283.957618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.957618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.122695 (E_RNA) where: Base-Base interactions energy: -193.323 where: short stacking energy: -80.776 Base-Backbone interact. energy: -0.751 local terms energy: -90.049253 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -241.218222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.218222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.330367 (E_RNA) where: Base-Base interactions energy: -165.227 where: short stacking energy: -63.976 Base-Backbone interact. energy: -0.592 local terms energy: -76.511163 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -18.467 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -201.876048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.876048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.789974 (E_RNA) where: Base-Base interactions energy: -129.357 where: short stacking energy: -51.914 Base-Backbone interact. energy: -0.208 local terms energy: -82.224996 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 9.914 (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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -339.873416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.873416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.184456 (E_RNA) where: Base-Base interactions energy: -238.961 where: short stacking energy: -94.438 Base-Backbone interact. energy: -0.351 local terms energy: -100.872154 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -23.491 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: 6 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -318.609874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.609874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.870788 (E_RNA) where: Base-Base interactions energy: -227.174 where: short stacking energy: -100.177 Base-Backbone interact. energy: -0.909 local terms energy: -90.787309 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -323.628817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.628817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.775371 (E_RNA) where: Base-Base interactions energy: -225.382 where: short stacking energy: -90.310 Base-Backbone interact. energy: -0.237 local terms energy: -98.156876 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -23.248 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: 7 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -322.410972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.410972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.427537 (E_RNA) where: Base-Base interactions energy: -233.982 where: short stacking energy: -97.786 Base-Backbone interact. energy: -0.882 local terms energy: -87.563935 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -23.875 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: 5 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -302.608879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.608879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.155749 (E_RNA) where: Base-Base interactions energy: -212.556 where: short stacking energy: -88.725 Base-Backbone interact. energy: -0.666 local terms energy: -89.933945 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -25.569 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: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -278.718053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.718053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.828900 (E_RNA) where: Base-Base interactions energy: -191.786 where: short stacking energy: -65.206 Base-Backbone interact. energy: -0.709 local terms energy: -86.333852 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -17.887 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: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -238.476233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.476233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.665152 (E_RNA) where: Base-Base interactions energy: -169.431 where: short stacking energy: -59.053 Base-Backbone interact. energy: -0.741 local terms energy: -68.493458 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -10.365 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: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -190.716365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.716365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.177158 (E_RNA) where: Base-Base interactions energy: -137.206 where: short stacking energy: -58.916 Base-Backbone interact. energy: -0.566 local terms energy: -65.405886 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -10.125 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 12.461 (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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -316.984169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.984169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.038304 (E_RNA) where: Base-Base interactions energy: -228.042 where: short stacking energy: -92.036 Base-Backbone interact. energy: -0.919 local terms energy: -88.077878 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -24.257 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: 1 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -339.438254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.438254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.529491 (E_RNA) where: Base-Base interactions energy: -246.492 where: short stacking energy: -95.499 Base-Backbone interact. energy: 0.565 local terms energy: -93.602314 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -318.230565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.230565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.281138 (E_RNA) where: Base-Base interactions energy: -228.373 where: short stacking energy: -85.376 Base-Backbone interact. energy: -1.763 local terms energy: -88.144546 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -317.239048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.239048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.274317 (E_RNA) where: Base-Base interactions energy: -218.842 where: short stacking energy: -93.173 Base-Backbone interact. energy: 0.281 local terms energy: -98.713526 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -21.932 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: 8 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -276.823525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.823525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.045406 (E_RNA) where: Base-Base interactions energy: -204.609 where: short stacking energy: -78.988 Base-Backbone interact. energy: 0.171 local terms energy: -72.607505 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -8.338 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -19.767 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: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -303.029543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.029543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.489396 (E_RNA) where: Base-Base interactions energy: -218.209 where: short stacking energy: -87.041 Base-Backbone interact. energy: -1.131 local terms energy: -84.149347 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -249.134705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.134705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.295173 (E_RNA) where: Base-Base interactions energy: -172.410 where: short stacking energy: -70.712 Base-Backbone interact. energy: 0.045 local terms energy: -76.930000 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -13.436 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: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -195.371399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.371399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.922078 (E_RNA) where: Base-Base interactions energy: -131.956 where: short stacking energy: -53.374 Base-Backbone interact. energy: -0.808 local terms energy: -66.158306 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 3.551 (S_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: 255 Temperature: 0.900000 Total energy: -311.642115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.642115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.650287 (E_RNA) where: Base-Base interactions energy: -213.769 where: short stacking energy: -82.002 Base-Backbone interact. energy: -0.358 local terms energy: -97.523047 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -20.223 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: 7 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -334.340655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.340655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.424425 (E_RNA) where: Base-Base interactions energy: -238.751 where: short stacking energy: -96.605 Base-Backbone interact. energy: -0.809 local terms energy: -94.864365 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -25.690 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: 255 Temperature: 1.028571 Total energy: -329.456315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.456315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.640038 (E_RNA) where: Base-Base interactions energy: -229.416 where: short stacking energy: -90.578 Base-Backbone interact. energy: 0.324 local terms energy: -100.547856 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -310.507439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.507439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.826601 (E_RNA) where: Base-Base interactions energy: -218.697 where: short stacking energy: -86.935 Base-Backbone interact. energy: -0.707 local terms energy: -91.422544 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -22.509 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: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -277.002659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.002659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.347901 (E_RNA) where: Base-Base interactions energy: -199.682 where: short stacking energy: -78.383 Base-Backbone interact. energy: -0.234 local terms energy: -77.431845 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -17.323 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: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -269.317286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.317286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.467173 (E_RNA) where: Base-Base interactions energy: -205.822 where: short stacking energy: -72.246 Base-Backbone interact. energy: -0.772 local terms energy: -62.873635 where: bonds (distance) C4'-P energy: -5.856 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -15.570 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: 3 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -240.674909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.674909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.820003 (E_RNA) where: Base-Base interactions energy: -181.060 where: short stacking energy: -62.528 Base-Backbone interact. energy: -0.588 local terms energy: -59.172070 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -0.586 tors. eta vs tors. theta energy: -15.431 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -173.883896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.883896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.982753 (E_RNA) where: Base-Base interactions energy: -117.289 where: short stacking energy: -34.655 Base-Backbone interact. energy: -0.746 local terms energy: -59.947438 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -9.034 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 4.099 (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: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -336.367207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.367207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.377904 (E_RNA) where: Base-Base interactions energy: -241.461 where: short stacking energy: -99.541 Base-Backbone interact. energy: -0.582 local terms energy: -94.334514 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -24.395 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: 6 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -316.110429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.110429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.301593 (E_RNA) where: Base-Base interactions energy: -220.459 where: short stacking energy: -90.606 Base-Backbone interact. energy: -0.826 local terms energy: -95.017115 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -22.507 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: 256 Temperature: 1.028571 Total energy: -323.075366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.075366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.211774 (E_RNA) where: Base-Base interactions energy: -230.599 where: short stacking energy: -86.343 Base-Backbone interact. energy: -0.479 local terms energy: -92.134634 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -20.078 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: 256 Temperature: 1.092857 Total energy: -312.236915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.236915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.241507 (E_RNA) where: Base-Base interactions energy: -225.398 where: short stacking energy: -92.033 Base-Backbone interact. energy: -0.292 local terms energy: -86.551489 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -302.366019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.366019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.507195 (E_RNA) where: Base-Base interactions energy: -216.335 where: short stacking energy: -87.601 Base-Backbone interact. energy: -0.717 local terms energy: -85.455399 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -22.254 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: 8 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -282.369035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.369035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.390581 (E_RNA) where: Base-Base interactions energy: -206.122 where: short stacking energy: -78.571 Base-Backbone interact. energy: -0.592 local terms energy: -75.676258 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -20.608 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: 3 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -259.178583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.178583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.357195 (E_RNA) where: Base-Base interactions energy: -184.356 where: short stacking energy: -69.292 Base-Backbone interact. energy: 1.971 local terms energy: -76.971802 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -14.885 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: 256 Temperature: 1.350000 Total energy: -186.697856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.697856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.095579 (E_RNA) where: Base-Base interactions energy: -133.450 where: short stacking energy: -42.778 Base-Backbone interact. energy: -0.512 local terms energy: -56.133035 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -326.449844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.449844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.641768 (E_RNA) where: Base-Base interactions energy: -230.457 where: short stacking energy: -89.192 Base-Backbone interact. energy: 0.170 local terms energy: -96.354379 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -327.835467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.835467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.896208 (E_RNA) where: Base-Base interactions energy: -235.402 where: short stacking energy: -88.906 Base-Backbone interact. energy: -0.742 local terms energy: -91.752352 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -21.081 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: 6 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -313.757540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.757540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.936790 (E_RNA) where: Base-Base interactions energy: -226.126 where: short stacking energy: -91.750 Base-Backbone interact. energy: -0.483 local terms energy: -87.327902 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -301.964594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.964594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.253298 (E_RNA) where: Base-Base interactions energy: -220.734 where: short stacking energy: -85.380 Base-Backbone interact. energy: -0.514 local terms energy: -81.005219 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -19.833 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: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -312.254109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.254109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.702733 (E_RNA) where: Base-Base interactions energy: -221.558 where: short stacking energy: -90.617 Base-Backbone interact. energy: -0.642 local terms energy: -90.502956 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -22.348 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: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -259.563059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.563059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.918438 (E_RNA) where: Base-Base interactions energy: -174.126 where: short stacking energy: -72.411 Base-Backbone interact. energy: -0.614 local terms energy: -85.178229 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -13.142 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: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -273.916403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.916403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.028305 (E_RNA) where: Base-Base interactions energy: -200.959 where: short stacking energy: -74.967 Base-Backbone interact. energy: -0.945 local terms energy: -72.123742 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -17.822 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: 257 Temperature: 1.350000 Total energy: -206.682118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.682118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.578098 (E_RNA) where: Base-Base interactions energy: -150.045 where: short stacking energy: -50.761 Base-Backbone interact. energy: -0.046 local terms energy: -58.487002 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -10.667 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -343.502912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.502912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.519362 (E_RNA) where: Base-Base interactions energy: -250.172 where: short stacking energy: -94.851 Base-Backbone interact. energy: 1.530 local terms energy: -94.877388 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -26.279 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: 258 Temperature: 0.964286 Total energy: -322.222545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.222545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.222545 (E_RNA) where: Base-Base interactions energy: -231.348 where: short stacking energy: -87.012 Base-Backbone interact. energy: -0.596 local terms energy: -90.277953 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -315.304269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.304269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.313483 (E_RNA) where: Base-Base interactions energy: -223.343 where: short stacking energy: -87.677 Base-Backbone interact. energy: -0.816 local terms energy: -91.154512 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -24.102 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: 6 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -330.504984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.504984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.687086 (E_RNA) where: Base-Base interactions energy: -230.949 where: short stacking energy: -95.758 Base-Backbone interact. energy: -0.338 local terms energy: -99.399741 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -24.491 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: 258 Temperature: 1.157143 Total energy: -305.152593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.152593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.208237 (E_RNA) where: Base-Base interactions energy: -221.956 where: short stacking energy: -85.433 Base-Backbone interact. energy: -0.414 local terms energy: -82.837913 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -24.176 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: 258 Temperature: 1.221429 Total energy: -267.571242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.571242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.716602 (E_RNA) where: Base-Base interactions energy: -188.463 where: short stacking energy: -80.399 Base-Backbone interact. energy: -0.362 local terms energy: -78.891301 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -17.267 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: 8 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -293.954836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.954836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.140877 (E_RNA) where: Base-Base interactions energy: -216.075 where: short stacking energy: -86.455 Base-Backbone interact. energy: -0.694 local terms energy: -77.372578 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -179.628715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.628715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.103702 (E_RNA) where: Base-Base interactions energy: -128.932 where: short stacking energy: -51.311 Base-Backbone interact. energy: -0.451 local terms energy: -56.720899 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -334.875325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.875325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.010143 (E_RNA) where: Base-Base interactions energy: -246.035 where: short stacking energy: -101.056 Base-Backbone interact. energy: -0.417 local terms energy: -88.558919 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -323.303659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.303659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.534893 (E_RNA) where: Base-Base interactions energy: -232.801 where: short stacking energy: -96.370 Base-Backbone interact. energy: -0.841 local terms energy: -89.893099 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -27.425 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: 7 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -318.000111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.000111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.061091 (E_RNA) where: Base-Base interactions energy: -228.754 where: short stacking energy: -88.636 Base-Backbone interact. energy: 1.146 local terms energy: -90.453908 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -23.169 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: 259 Temperature: 1.092857 Total energy: -316.607024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.607024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.875009 (E_RNA) where: Base-Base interactions energy: -224.273 where: short stacking energy: -80.838 Base-Backbone interact. energy: -0.953 local terms energy: -91.648302 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -297.607291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.607291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.760127 (E_RNA) where: Base-Base interactions energy: -211.902 where: short stacking energy: -77.596 Base-Backbone interact. energy: -0.556 local terms energy: -85.302300 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -18.638 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: 259 Temperature: 1.221429 Total energy: -290.555053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.555053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.659908 (E_RNA) where: Base-Base interactions energy: -208.403 where: short stacking energy: -72.904 Base-Backbone interact. energy: -0.270 local terms energy: -81.987150 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -17.648 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: 259 Temperature: 1.285714 Total energy: -256.029897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.029897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.148342 (E_RNA) where: Base-Base interactions energy: -188.491 where: short stacking energy: -68.746 Base-Backbone interact. energy: -0.514 local terms energy: -67.143602 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -15.375 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: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -196.507781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.507781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.312013 (E_RNA) where: Base-Base interactions energy: -134.730 where: short stacking energy: -54.875 Base-Backbone interact. energy: -0.150 local terms energy: -64.431464 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 2.804 (S_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: 260 Temperature: 0.900000 Total energy: -335.285189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.285189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.369237 (E_RNA) where: Base-Base interactions energy: -231.201 where: short stacking energy: -97.950 Base-Backbone interact. energy: -0.581 local terms energy: -103.587901 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -26.421 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: 260 Temperature: 0.964286 Total energy: -336.264037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.264037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.307023 (E_RNA) where: Base-Base interactions energy: -247.511 where: short stacking energy: -109.878 Base-Backbone interact. energy: -0.933 local terms energy: -87.863245 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -25.631 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: 260 Temperature: 1.028571 Total energy: -321.499410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.499410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.549201 (E_RNA) where: Base-Base interactions energy: -228.441 where: short stacking energy: -90.402 Base-Backbone interact. energy: 1.431 local terms energy: -94.539470 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -24.898 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: 260 Temperature: 1.092857 Total energy: -326.981667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.981667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.035149 (E_RNA) where: Base-Base interactions energy: -234.741 where: short stacking energy: -89.749 Base-Backbone interact. energy: -0.603 local terms energy: -91.692078 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -20.456 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: 4 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -289.958961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.958961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.063657 (E_RNA) where: Base-Base interactions energy: -212.557 where: short stacking energy: -77.579 Base-Backbone interact. energy: -0.738 local terms energy: -76.769497 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -18.982 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: 260 Temperature: 1.221429 Total energy: -293.341348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.341348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.403672 (E_RNA) where: Base-Base interactions energy: -207.628 where: short stacking energy: -82.697 Base-Backbone interact. energy: -1.055 local terms energy: -84.721265 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -11.984 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -204.575434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.575434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.928577 (E_RNA) where: Base-Base interactions energy: -134.465 where: short stacking energy: -50.494 Base-Backbone interact. energy: -0.189 local terms energy: -72.275166 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 2.353 (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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -246.053915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.053915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.107956 (E_RNA) where: Base-Base interactions energy: -178.357 where: short stacking energy: -67.546 Base-Backbone interact. energy: -0.691 local terms energy: -67.059284 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -13.034 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -319.286118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.286118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.286118 (E_RNA) where: Base-Base interactions energy: -223.007 where: short stacking energy: -91.721 Base-Backbone interact. energy: -0.854 local terms energy: -95.424677 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -327.206050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.206050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.486349 (E_RNA) where: Base-Base interactions energy: -233.123 where: short stacking energy: -93.093 Base-Backbone interact. energy: 1.840 local terms energy: -96.202531 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -339.971622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.971622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.177806 (E_RNA) where: Base-Base interactions energy: -239.949 where: short stacking energy: -100.364 Base-Backbone interact. energy: -0.917 local terms energy: -99.311835 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -319.479808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.479808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.527400 (E_RNA) where: Base-Base interactions energy: -229.029 where: short stacking energy: -93.809 Base-Backbone interact. energy: -0.357 local terms energy: -90.141017 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -311.570212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.570212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.682819 (E_RNA) where: Base-Base interactions energy: -223.382 where: short stacking energy: -86.081 Base-Backbone interact. energy: -0.765 local terms energy: -87.535627 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -18.631 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: 261 Temperature: 1.221429 Total energy: -303.856493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.856493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.282630 (E_RNA) where: Base-Base interactions energy: -207.087 where: short stacking energy: -79.042 Base-Backbone interact. energy: -2.201 local terms energy: -94.995025 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -26.643 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: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -210.194172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.194172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.886978 (E_RNA) where: Base-Base interactions energy: -155.913 where: short stacking energy: -65.922 Base-Backbone interact. energy: -0.402 local terms energy: -54.572510 where: bonds (distance) C4'-P energy: -6.626 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -9.593 flat angles P-C4'-P energy: -1.034 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 0.693 (S_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: 261 Temperature: 1.350000 Total energy: -245.935065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.935065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.339885 (E_RNA) where: Base-Base interactions energy: -169.022 where: short stacking energy: -61.979 Base-Backbone interact. energy: -0.079 local terms energy: -77.239423 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -14.706 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: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -333.436771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.436771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.726659 (E_RNA) where: Base-Base interactions energy: -234.303 where: short stacking energy: -88.891 Base-Backbone interact. energy: -1.364 local terms energy: -98.059601 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -13.746 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: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -322.985149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.985149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.051671 (E_RNA) where: Base-Base interactions energy: -237.813 where: short stacking energy: -85.727 Base-Backbone interact. energy: -0.257 local terms energy: -84.981291 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -19.892 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: 1 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -325.206569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.206569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.285822 (E_RNA) where: Base-Base interactions energy: -225.930 where: short stacking energy: -92.271 Base-Backbone interact. energy: -0.538 local terms energy: -98.818450 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -23.288 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: 6 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -326.844486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.844486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.884291 (E_RNA) where: Base-Base interactions energy: -231.867 where: short stacking energy: -89.332 Base-Backbone interact. energy: -0.032 local terms energy: -94.985235 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -290.660302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.660302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.695693 (E_RNA) where: Base-Base interactions energy: -203.057 where: short stacking energy: -79.079 Base-Backbone interact. energy: -0.392 local terms energy: -87.245791 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -18.570 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: 4 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -314.537025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.537025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.622372 (E_RNA) where: Base-Base interactions energy: -225.304 where: short stacking energy: -84.876 Base-Backbone interact. energy: -0.839 local terms energy: -88.479354 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -263.261276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.261276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.347203 (E_RNA) where: Base-Base interactions energy: -185.982 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.292 local terms energy: -77.073469 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -210.787774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.787774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.665821 (E_RNA) where: Base-Base interactions energy: -155.427 where: short stacking energy: -49.308 Base-Backbone interact. energy: -0.782 local terms energy: -62.456203 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 7.878 (S_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: 263 Temperature: 0.900000 Total energy: -333.101164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.101164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.219527 (E_RNA) where: Base-Base interactions energy: -234.887 where: short stacking energy: -92.625 Base-Backbone interact. energy: -0.476 local terms energy: -97.856567 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -24.708 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: 263 Temperature: 0.964286 Total energy: -321.582431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.582431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.783505 (E_RNA) where: Base-Base interactions energy: -227.129 where: short stacking energy: -84.338 Base-Backbone interact. energy: -0.789 local terms energy: -93.865218 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -306.055949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.055949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.211666 (E_RNA) where: Base-Base interactions energy: -216.106 where: short stacking energy: -80.975 Base-Backbone interact. energy: -0.530 local terms energy: -89.575689 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -23.674 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: 6 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -329.312647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.312647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.395722 (E_RNA) where: Base-Base interactions energy: -241.354 where: short stacking energy: -90.460 Base-Backbone interact. energy: -0.851 local terms energy: -87.190853 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -23.055 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: 8 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -277.682940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.682940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.897758 (E_RNA) where: Base-Base interactions energy: -196.665 where: short stacking energy: -75.471 Base-Backbone interact. energy: -0.339 local terms energy: -80.894029 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -13.908 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: 263 Temperature: 1.221429 Total energy: -303.295934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.295934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.378628 (E_RNA) where: Base-Base interactions energy: -218.130 where: short stacking energy: -86.875 Base-Backbone interact. energy: -0.337 local terms energy: -84.911482 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -25.357 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: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -250.374274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.374274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.459250 (E_RNA) where: Base-Base interactions energy: -179.308 where: short stacking energy: -66.654 Base-Backbone interact. energy: -0.260 local terms energy: -70.891268 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -12.482 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: 263 Temperature: 1.350000 Total energy: -211.049387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.049387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.196639 (E_RNA) where: Base-Base interactions energy: -148.273 where: short stacking energy: -55.807 Base-Backbone interact. energy: -1.261 local terms energy: -67.662775 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 6.147 (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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -332.753625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.753625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.788346 (E_RNA) where: Base-Base interactions energy: -241.312 where: short stacking energy: -92.676 Base-Backbone interact. energy: -0.413 local terms energy: -91.062848 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -24.587 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: 264 Temperature: 0.964286 Total energy: -333.426639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.426639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.434011 (E_RNA) where: Base-Base interactions energy: -236.836 where: short stacking energy: -90.818 Base-Backbone interact. energy: -0.361 local terms energy: -96.237014 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -25.990 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: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -324.011519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.011519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.097609 (E_RNA) where: Base-Base interactions energy: -237.672 where: short stacking energy: -90.717 Base-Backbone interact. energy: 2.558 local terms energy: -88.983809 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -24.762 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: 7 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -301.204927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.204927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.501034 (E_RNA) where: Base-Base interactions energy: -215.958 where: short stacking energy: -89.358 Base-Backbone interact. energy: -1.149 local terms energy: -84.393393 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -23.353 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: 8 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -275.435069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.435069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.700464 (E_RNA) where: Base-Base interactions energy: -201.735 where: short stacking energy: -72.216 Base-Backbone interact. energy: -0.023 local terms energy: -73.941591 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -16.000 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -302.046120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.046120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.093367 (E_RNA) where: Base-Base interactions energy: -220.859 where: short stacking energy: -83.609 Base-Backbone interact. energy: 0.344 local terms energy: -81.578522 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -21.645 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: 264 Temperature: 1.285714 Total energy: -247.535975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.535975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.748210 (E_RNA) where: Base-Base interactions energy: -173.656 where: short stacking energy: -71.816 Base-Backbone interact. energy: -0.977 local terms energy: -73.114600 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -16.980 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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -196.532372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.532372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.948831 (E_RNA) where: Base-Base interactions energy: -133.613 where: short stacking energy: -48.715 Base-Backbone interact. energy: -0.361 local terms energy: -69.974788 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 7.416 (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: 265 Temperature: 0.900000 Total energy: -342.696310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.696310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.710986 (E_RNA) where: Base-Base interactions energy: -248.127 where: short stacking energy: -98.083 Base-Backbone interact. energy: -0.418 local terms energy: -94.166332 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -24.823 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: 1 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -328.660858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.660858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.725929 (E_RNA) where: Base-Base interactions energy: -236.237 where: short stacking energy: -96.917 Base-Backbone interact. energy: -0.126 local terms energy: -92.362772 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -23.776 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: 6 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -324.819884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.819884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.990641 (E_RNA) where: Base-Base interactions energy: -228.454 where: short stacking energy: -88.792 Base-Backbone interact. energy: 1.022 local terms energy: -97.559067 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -20.460 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: 8 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -302.633337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.633337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.663528 (E_RNA) where: Base-Base interactions energy: -218.929 where: short stacking energy: -77.392 Base-Backbone interact. energy: -0.374 local terms energy: -83.360144 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -16.172 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: 7 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -295.886660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.886660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.253182 (E_RNA) where: Base-Base interactions energy: -206.552 where: short stacking energy: -84.961 Base-Backbone interact. energy: -1.284 local terms energy: -88.417369 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -24.923 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: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -289.907983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.907983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.970864 (E_RNA) where: Base-Base interactions energy: -217.143 where: short stacking energy: -86.486 Base-Backbone interact. energy: -0.926 local terms energy: -71.902498 where: bonds (distance) C4'-P energy: -5.084 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -235.402051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.402051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.529220 (E_RNA) where: Base-Base interactions energy: -175.287 where: short stacking energy: -71.945 Base-Backbone interact. energy: -0.315 local terms energy: -59.926711 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -4.432 tors. eta vs tors. theta energy: -14.265 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: 265 Temperature: 1.350000 Total energy: -196.310616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.310616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.959459 (E_RNA) where: Base-Base interactions energy: -135.571 where: short stacking energy: -49.427 Base-Backbone interact. energy: -0.667 local terms energy: -61.721513 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -335.854029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.854029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.888772 (E_RNA) where: Base-Base interactions energy: -239.752 where: short stacking energy: -93.317 Base-Backbone interact. energy: -0.205 local terms energy: -95.931864 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -25.371 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: 5 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -329.395349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.395349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.762361 (E_RNA) where: Base-Base interactions energy: -238.929 where: short stacking energy: -93.919 Base-Backbone interact. energy: 0.683 local terms energy: -91.516575 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -20.760 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: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -323.599363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.599363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.773375 (E_RNA) where: Base-Base interactions energy: -231.526 where: short stacking energy: -100.668 Base-Backbone interact. energy: -0.478 local terms energy: -91.769532 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -21.014 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: 266 Temperature: 1.092857 Total energy: -295.164073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.164073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.379749 (E_RNA) where: Base-Base interactions energy: -216.880 where: short stacking energy: -85.907 Base-Backbone interact. energy: 2.908 local terms energy: -81.407703 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -23.317 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: 4 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -307.864204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.864204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.198247 (E_RNA) where: Base-Base interactions energy: -221.290 where: short stacking energy: -93.330 Base-Backbone interact. energy: -0.429 local terms energy: -86.479427 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -286.772092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.772092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.995115 (E_RNA) where: Base-Base interactions energy: -211.130 where: short stacking energy: -87.275 Base-Backbone interact. energy: -0.276 local terms energy: -75.588737 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -19.734 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: 3 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -254.721362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.721362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.928803 (E_RNA) where: Base-Base interactions energy: -181.583 where: short stacking energy: -66.752 Base-Backbone interact. energy: 1.159 local terms energy: -74.504893 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -13.626 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: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -197.511933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.511933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.180165 (E_RNA) where: Base-Base interactions energy: -144.897 where: short stacking energy: -54.949 Base-Backbone interact. energy: 3.383 local terms energy: -61.665852 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -10.992 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -340.959311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.959311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.008394 (E_RNA) where: Base-Base interactions energy: -236.822 where: short stacking energy: -97.619 Base-Backbone interact. energy: -0.839 local terms energy: -103.347284 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -24.786 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: 6 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -331.327608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.327608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.444612 (E_RNA) where: Base-Base interactions energy: -237.534 where: short stacking energy: -98.073 Base-Backbone interact. energy: -0.378 local terms energy: -93.532878 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -24.211 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: 5 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -314.708013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.708013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.898415 (E_RNA) where: Base-Base interactions energy: -231.192 where: short stacking energy: -85.263 Base-Backbone interact. energy: -0.900 local terms energy: -82.805950 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -19.796 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: 4 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -324.104341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.104341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.337834 (E_RNA) where: Base-Base interactions energy: -224.109 where: short stacking energy: -93.285 Base-Backbone interact. energy: -1.435 local terms energy: -98.793512 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -24.439 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: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -296.619390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.619390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.923853 (E_RNA) where: Base-Base interactions energy: -222.205 where: short stacking energy: -90.535 Base-Backbone interact. energy: -0.565 local terms energy: -74.153803 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -21.340 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: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -283.931798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.931798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.679248 (E_RNA) where: Base-Base interactions energy: -197.837 where: short stacking energy: -77.671 Base-Backbone interact. energy: -1.304 local terms energy: -85.538526 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -17.423 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: 3 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -252.447039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.447039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.542537 (E_RNA) where: Base-Base interactions energy: -181.462 where: short stacking energy: -75.965 Base-Backbone interact. energy: -0.188 local terms energy: -70.892735 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -15.449 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: 267 Temperature: 1.350000 Total energy: -220.813704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.813704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.538103 (E_RNA) where: Base-Base interactions energy: -161.944 where: short stacking energy: -54.541 Base-Backbone interact. energy: -0.489 local terms energy: -68.104846 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 9.724 (S_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: 268 Temperature: 0.900000 Total energy: -352.743051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.743051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.871823 (E_RNA) where: Base-Base interactions energy: -257.340 where: short stacking energy: -103.449 Base-Backbone interact. energy: 0.330 local terms energy: -95.861852 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -24.920 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: 1 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -337.344674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.344674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.344674 (E_RNA) where: Base-Base interactions energy: -243.721 where: short stacking energy: -98.666 Base-Backbone interact. energy: -0.196 local terms energy: -93.427236 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -305.749087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.749087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.817633 (E_RNA) where: Base-Base interactions energy: -220.522 where: short stacking energy: -86.839 Base-Backbone interact. energy: 0.944 local terms energy: -86.239495 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -312.676721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.676721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.710430 (E_RNA) where: Base-Base interactions energy: -218.329 where: short stacking energy: -87.037 Base-Backbone interact. energy: -0.590 local terms energy: -93.791847 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -22.498 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: 268 Temperature: 1.157143 Total energy: -265.337916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.337916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.541973 (E_RNA) where: Base-Base interactions energy: -188.322 where: short stacking energy: -70.166 Base-Backbone interact. energy: -1.098 local terms energy: -76.121747 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -15.647 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: 7 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -303.315560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.315560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.610075 (E_RNA) where: Base-Base interactions energy: -225.072 where: short stacking energy: -81.199 Base-Backbone interact. energy: -0.369 local terms energy: -78.168526 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -17.774 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: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -225.232103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.232103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.743369 (E_RNA) where: Base-Base interactions energy: -157.395 where: short stacking energy: -63.388 Base-Backbone interact. energy: -0.444 local terms energy: -70.904639 where: bonds (distance) C4'-P energy: -6.000 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -16.053 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: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -239.977289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.977289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.019448 (E_RNA) where: Base-Base interactions energy: -174.546 where: short stacking energy: -66.401 Base-Backbone interact. energy: 2.349 local terms energy: -67.822490 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -10.393 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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -344.171649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.171649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.182801 (E_RNA) where: Base-Base interactions energy: -243.178 where: short stacking energy: -97.148 Base-Backbone interact. energy: -0.680 local terms energy: -100.324944 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -318.251885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.251885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.419460 (E_RNA) where: Base-Base interactions energy: -225.541 where: short stacking energy: -85.415 Base-Backbone interact. energy: -2.325 local terms energy: -90.554153 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -22.642 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: 1 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -319.539931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.539931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.747199 (E_RNA) where: Base-Base interactions energy: -226.941 where: short stacking energy: -93.712 Base-Backbone interact. energy: -1.351 local terms energy: -91.454918 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -21.386 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: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -306.105670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.105670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.182007 (E_RNA) where: Base-Base interactions energy: -227.333 where: short stacking energy: -92.992 Base-Backbone interact. energy: -0.917 local terms energy: -77.931964 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -24.040 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: 8 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -299.428925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.428925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.851804 (E_RNA) where: Base-Base interactions energy: -206.452 where: short stacking energy: -83.949 Base-Backbone interact. energy: -0.581 local terms energy: -92.819311 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -299.868183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.868183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.909239 (E_RNA) where: Base-Base interactions energy: -211.743 where: short stacking energy: -72.193 Base-Backbone interact. energy: -1.124 local terms energy: -87.042957 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -20.574 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: 2 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -219.415387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.415387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.316825 (E_RNA) where: Base-Base interactions energy: -155.304 where: short stacking energy: -57.457 Base-Backbone interact. energy: -0.520 local terms energy: -70.492814 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -15.449 Dist. restrs. and SS energy: 6.901 (S_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: 269 Temperature: 1.350000 Total energy: -248.509257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.509257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.630141 (E_RNA) where: Base-Base interactions energy: -179.612 where: short stacking energy: -68.073 Base-Backbone interact. energy: 2.357 local terms energy: -71.375392 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -9.716 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: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -336.816741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.816741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.889216 (E_RNA) where: Base-Base interactions energy: -237.457 where: short stacking energy: -100.258 Base-Backbone interact. energy: -1.472 local terms energy: -97.959809 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -327.988353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.988353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.070756 (E_RNA) where: Base-Base interactions energy: -230.477 where: short stacking energy: -95.943 Base-Backbone interact. energy: -0.359 local terms energy: -97.234277 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -24.058 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: 5 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -312.770890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.770890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.018263 (E_RNA) where: Base-Base interactions energy: -224.149 where: short stacking energy: -88.040 Base-Backbone interact. energy: -0.812 local terms energy: -88.056950 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -312.743859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.743859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.902616 (E_RNA) where: Base-Base interactions energy: -224.658 where: short stacking energy: -90.872 Base-Backbone interact. energy: -0.414 local terms energy: -87.830561 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -23.475 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: 8 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -288.989705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.989705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.220264 (E_RNA) where: Base-Base interactions energy: -206.985 where: short stacking energy: -85.769 Base-Backbone interact. energy: 0.882 local terms energy: -83.117685 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -21.165 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: 7 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -290.994576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.994576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.140773 (E_RNA) where: Base-Base interactions energy: -207.531 where: short stacking energy: -82.308 Base-Backbone interact. energy: -0.929 local terms energy: -82.681244 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -21.898 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: 3 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -245.578041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.578041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.131240 (E_RNA) where: Base-Base interactions energy: -169.331 where: short stacking energy: -65.555 Base-Backbone interact. energy: -0.669 local terms energy: -76.131545 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -12.351 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: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -206.401541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.401541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.959130 (E_RNA) where: Base-Base interactions energy: -140.372 where: short stacking energy: -51.082 Base-Backbone interact. energy: -0.315 local terms energy: -71.272358 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 5.558 (S_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: 271 Temperature: 0.900000 Total energy: -331.444824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.444824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.504817 (E_RNA) where: Base-Base interactions energy: -236.969 where: short stacking energy: -87.141 Base-Backbone interact. energy: -0.368 local terms energy: -94.168466 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -22.829 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: 4 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -324.578778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.578778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.657586 (E_RNA) where: Base-Base interactions energy: -230.458 where: short stacking energy: -92.674 Base-Backbone interact. energy: -0.712 local terms energy: -93.488015 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -24.764 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: 5 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -331.321085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.321085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.440725 (E_RNA) where: Base-Base interactions energy: -235.876 where: short stacking energy: -93.908 Base-Backbone interact. energy: -0.222 local terms energy: -95.342546 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -21.635 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: 8 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -287.555303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.555303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.562637 (E_RNA) where: Base-Base interactions energy: -212.000 where: short stacking energy: -79.606 Base-Backbone interact. energy: -0.299 local terms energy: -75.262801 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -14.294 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: 1 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -300.536731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.536731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.560480 (E_RNA) where: Base-Base interactions energy: -215.091 where: short stacking energy: -75.884 Base-Backbone interact. energy: -0.421 local terms energy: -85.048400 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -18.814 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: 271 Temperature: 1.221429 Total energy: -298.798801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.798801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.858904 (E_RNA) where: Base-Base interactions energy: -221.780 where: short stacking energy: -86.322 Base-Backbone interact. energy: -0.833 local terms energy: -76.245863 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -7.154 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -24.204 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: 3 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -258.724937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.724937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.751031 (E_RNA) where: Base-Base interactions energy: -184.395 where: short stacking energy: -75.213 Base-Backbone interact. energy: -0.094 local terms energy: -74.262589 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -15.488 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: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -227.710913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.710913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.742837 (E_RNA) where: Base-Base interactions energy: -158.634 where: short stacking energy: -63.725 Base-Backbone interact. energy: -1.053 local terms energy: -70.056207 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -10.728 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. 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: -333.949078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.949078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.004043 (E_RNA) where: Base-Base interactions energy: -242.995 where: short stacking energy: -104.627 Base-Backbone interact. energy: -0.539 local terms energy: -90.469701 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -23.513 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: 6 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -327.072880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.072880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.350955 (E_RNA) where: Base-Base interactions energy: -231.288 where: short stacking energy: -96.285 Base-Backbone interact. energy: 0.115 local terms energy: -96.178001 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -23.977 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: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -329.251312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.251312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.491157 (E_RNA) where: Base-Base interactions energy: -234.530 where: short stacking energy: -94.331 Base-Backbone interact. energy: -0.477 local terms energy: -94.484530 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -289.244496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.244496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.279926 (E_RNA) where: Base-Base interactions energy: -200.421 where: short stacking energy: -82.498 Base-Backbone interact. energy: -0.831 local terms energy: -88.028135 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -16.552 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: 7 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -310.144668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.144668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.177395 (E_RNA) where: Base-Base interactions energy: -223.058 where: short stacking energy: -84.591 Base-Backbone interact. energy: 1.010 local terms energy: -88.129131 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -22.111 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: 1 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -300.122955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.122955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.203579 (E_RNA) where: Base-Base interactions energy: -219.134 where: short stacking energy: -80.321 Base-Backbone interact. energy: 2.351 local terms energy: -83.420340 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -17.247 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: 3 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -229.517073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.517073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.666931 (E_RNA) where: Base-Base interactions energy: -163.439 where: short stacking energy: -57.565 Base-Backbone interact. energy: -0.257 local terms energy: -65.971061 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -207.281105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.281105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.308234 (E_RNA) where: Base-Base interactions energy: -146.759 where: short stacking energy: -58.742 Base-Backbone interact. energy: -0.319 local terms energy: -65.230337 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -1.919 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 5.027 (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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -343.700343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.700343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.726431 (E_RNA) where: Base-Base interactions energy: -243.304 where: short stacking energy: -101.221 Base-Backbone interact. energy: -0.651 local terms energy: -99.771577 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -22.006 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: 5 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -337.386667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.386667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.414447 (E_RNA) where: Base-Base interactions energy: -241.031 where: short stacking energy: -95.413 Base-Backbone interact. energy: -1.019 local terms energy: -95.364485 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -24.736 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: 6 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -328.815318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.815318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.062642 (E_RNA) where: Base-Base interactions energy: -236.027 where: short stacking energy: -87.976 Base-Backbone interact. energy: -0.797 local terms energy: -92.237978 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -311.503681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.503681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.524728 (E_RNA) where: Base-Base interactions energy: -225.813 where: short stacking energy: -95.590 Base-Backbone interact. energy: -0.525 local terms energy: -85.187553 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -21.859 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: 7 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -283.014551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.014551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.266043 (E_RNA) where: Base-Base interactions energy: -204.002 where: short stacking energy: -75.075 Base-Backbone interact. energy: -0.125 local terms energy: -79.139383 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -281.260890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.260890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.658659 (E_RNA) where: Base-Base interactions energy: -209.756 where: short stacking energy: -87.354 Base-Backbone interact. energy: 1.205 local terms energy: -73.107754 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -239.975382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.975382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.447185 (E_RNA) where: Base-Base interactions energy: -170.417 where: short stacking energy: -65.142 Base-Backbone interact. energy: -0.912 local terms energy: -69.119142 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -12.132 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: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -185.585747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.585747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.356972 (E_RNA) where: Base-Base interactions energy: -139.689 where: short stacking energy: -53.764 Base-Backbone interact. energy: -0.396 local terms energy: -48.271413 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -5.496 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -10.528 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. 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: -342.669535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.669535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.712439 (E_RNA) where: Base-Base interactions energy: -251.990 where: short stacking energy: -98.790 Base-Backbone interact. energy: -0.059 local terms energy: -90.663434 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -328.016393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.016393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.154291 (E_RNA) where: Base-Base interactions energy: -233.182 where: short stacking energy: -89.774 Base-Backbone interact. energy: -0.788 local terms energy: -94.184669 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -22.421 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: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -317.627935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.627935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.677714 (E_RNA) where: Base-Base interactions energy: -220.888 where: short stacking energy: -90.862 Base-Backbone interact. energy: -1.209 local terms energy: -95.581065 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -20.963 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: 274 Temperature: 1.092857 Total energy: -307.314234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.314234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.566282 (E_RNA) where: Base-Base interactions energy: -220.705 where: short stacking energy: -88.269 Base-Backbone interact. energy: -1.097 local terms energy: -85.763761 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -21.128 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: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -288.577325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.577325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.772071 (E_RNA) where: Base-Base interactions energy: -200.174 where: short stacking energy: -72.214 Base-Backbone interact. energy: -0.421 local terms energy: -88.177721 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -14.119 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: 1 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -290.907038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.907038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.946794 (E_RNA) where: Base-Base interactions energy: -211.294 where: short stacking energy: -81.871 Base-Backbone interact. energy: -0.097 local terms energy: -79.555388 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -243.518487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.518487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.657872 (E_RNA) where: Base-Base interactions energy: -177.984 where: short stacking energy: -63.838 Base-Backbone interact. energy: 0.990 local terms energy: -66.664212 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -5.395 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -219.353193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.353193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.411420 (E_RNA) where: Base-Base interactions energy: -154.176 where: short stacking energy: -56.773 Base-Backbone interact. energy: 0.683 local terms energy: -67.918389 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 2.058 (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: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -354.081163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.081163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.129193 (E_RNA) where: Base-Base interactions energy: -253.794 where: short stacking energy: -101.571 Base-Backbone interact. energy: -0.143 local terms energy: -100.192737 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -24.291 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: 5 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -325.698929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.698929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.781804 (E_RNA) where: Base-Base interactions energy: -223.122 where: short stacking energy: -89.980 Base-Backbone interact. energy: -0.391 local terms energy: -102.268871 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -25.969 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: 275 Temperature: 1.028571 Total energy: -313.517731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.517731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.742363 (E_RNA) where: Base-Base interactions energy: -221.875 where: short stacking energy: -96.063 Base-Backbone interact. energy: -0.472 local terms energy: -91.395176 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -21.520 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: 7 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -286.579545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.579545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.652016 (E_RNA) where: Base-Base interactions energy: -204.860 where: short stacking energy: -78.106 Base-Backbone interact. energy: -0.247 local terms energy: -81.544867 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -17.697 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: 6 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -288.205634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.205634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.211824 (E_RNA) where: Base-Base interactions energy: -201.957 where: short stacking energy: -70.106 Base-Backbone interact. energy: -1.417 local terms energy: -84.837305 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -290.590153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.590153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.947179 (E_RNA) where: Base-Base interactions energy: -208.230 where: short stacking energy: -79.191 Base-Backbone interact. energy: 1.164 local terms energy: -83.881874 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -21.527 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: 3 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -243.060020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.060020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.603056 (E_RNA) where: Base-Base interactions energy: -169.337 where: short stacking energy: -61.936 Base-Backbone interact. energy: -0.538 local terms energy: -73.728473 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -10.643 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -201.762963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.762963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.007720 (E_RNA) where: Base-Base interactions energy: -137.479 where: short stacking energy: -49.080 Base-Backbone interact. energy: -0.737 local terms energy: -70.791724 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 7.245 (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: 276 Temperature: 0.900000 Total energy: -334.936584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.936584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.950973 (E_RNA) where: Base-Base interactions energy: -242.742 where: short stacking energy: -99.549 Base-Backbone interact. energy: 0.893 local terms energy: -93.102771 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -23.360 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: 4 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -330.105791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.105791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.180892 (E_RNA) where: Base-Base interactions energy: -238.606 where: short stacking energy: -88.619 Base-Backbone interact. energy: -0.671 local terms energy: -90.903514 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -23.561 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: 8 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -313.523587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.523587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.624750 (E_RNA) where: Base-Base interactions energy: -221.760 where: short stacking energy: -94.356 Base-Backbone interact. energy: -0.294 local terms energy: -91.571202 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -19.767 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: 276 Temperature: 1.092857 Total energy: -286.170235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.170235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.438748 (E_RNA) where: Base-Base interactions energy: -197.531 where: short stacking energy: -74.196 Base-Backbone interact. energy: -0.940 local terms energy: -87.968142 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -16.488 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: 1 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -279.341904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.341904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.580639 (E_RNA) where: Base-Base interactions energy: -202.726 where: short stacking energy: -79.629 Base-Backbone interact. energy: -0.885 local terms energy: -75.970585 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -16.869 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: 6 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -286.394490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.394490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.793279 (E_RNA) where: Base-Base interactions energy: -210.462 where: short stacking energy: -77.337 Base-Backbone interact. energy: -0.371 local terms energy: -75.959666 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -20.105 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: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -257.862653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.862653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.087655 (E_RNA) where: Base-Base interactions energy: -184.872 where: short stacking energy: -75.888 Base-Backbone interact. energy: -0.866 local terms energy: -72.350057 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -5.104 tors. eta vs tors. theta energy: -15.135 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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -202.358517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.358517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.254713 (E_RNA) where: Base-Base interactions energy: -142.079 where: short stacking energy: -40.655 Base-Backbone interact. energy: -1.166 local terms energy: -63.009378 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -327.879363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.879363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.222291 (E_RNA) where: Base-Base interactions energy: -231.977 where: short stacking energy: -95.945 Base-Backbone interact. energy: -0.607 local terms energy: -95.638494 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -25.684 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: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -325.727465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.727465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.825044 (E_RNA) where: Base-Base interactions energy: -233.164 where: short stacking energy: -94.753 Base-Backbone interact. energy: -0.493 local terms energy: -92.168580 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -23.010 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: 8 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -297.818229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.818229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.963261 (E_RNA) where: Base-Base interactions energy: -222.524 where: short stacking energy: -81.602 Base-Backbone interact. energy: -0.328 local terms energy: -75.111317 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -14.512 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: 277 Temperature: 1.092857 Total energy: -295.432069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.432069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.474701 (E_RNA) where: Base-Base interactions energy: -208.705 where: short stacking energy: -75.114 Base-Backbone interact. energy: -0.849 local terms energy: -85.920348 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -17.826 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: 1 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -288.005459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.005459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.126817 (E_RNA) where: Base-Base interactions energy: -205.694 where: short stacking energy: -79.283 Base-Backbone interact. energy: -0.090 local terms energy: -82.342882 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -288.260781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.260781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.329411 (E_RNA) where: Base-Base interactions energy: -215.426 where: short stacking energy: -79.937 Base-Backbone interact. energy: 3.220 local terms energy: -76.124239 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -20.131 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: 3 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -233.377141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.377141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.758113 (E_RNA) where: Base-Base interactions energy: -169.160 where: short stacking energy: -61.894 Base-Backbone interact. energy: -0.153 local terms energy: -64.444752 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -11.344 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -202.183724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.183724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.067892 (E_RNA) where: Base-Base interactions energy: -152.006 where: short stacking energy: -57.698 Base-Backbone interact. energy: -0.861 local terms energy: -56.200817 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -7.561 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. 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: -316.419721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.419721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.506588 (E_RNA) where: Base-Base interactions energy: -222.362 where: short stacking energy: -83.695 Base-Backbone interact. energy: -0.206 local terms energy: -93.939336 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -20.248 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: 278 Temperature: 0.964286 Total energy: -325.569678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.569678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.634634 (E_RNA) where: Base-Base interactions energy: -233.570 where: short stacking energy: -92.214 Base-Backbone interact. energy: -1.178 local terms energy: -90.886348 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -24.170 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -299.215418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.215418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.320161 (E_RNA) where: Base-Base interactions energy: -199.996 where: short stacking energy: -81.242 Base-Backbone interact. energy: -0.562 local terms energy: -98.762106 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -20.690 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: 278 Temperature: 1.092857 Total energy: -297.383097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.383097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.450954 (E_RNA) where: Base-Base interactions energy: -212.982 where: short stacking energy: -79.636 Base-Backbone interact. energy: -0.377 local terms energy: -84.092011 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -299.961224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.961224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.148482 (E_RNA) where: Base-Base interactions energy: -211.814 where: short stacking energy: -83.590 Base-Backbone interact. energy: -0.215 local terms energy: -88.118991 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -292.018236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.018236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.265691 (E_RNA) where: Base-Base interactions energy: -212.652 where: short stacking energy: -80.932 Base-Backbone interact. energy: 1.606 local terms energy: -81.219465 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -18.996 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: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -233.107956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.107956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.318687 (E_RNA) where: Base-Base interactions energy: -167.931 where: short stacking energy: -61.503 Base-Backbone interact. energy: -0.167 local terms energy: -65.220625 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -211.881317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.881317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.907167 (E_RNA) where: Base-Base interactions energy: -148.984 where: short stacking energy: -59.790 Base-Backbone interact. energy: -0.974 local terms energy: -69.949971 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. 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: -329.742718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.742718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.958433 (E_RNA) where: Base-Base interactions energy: -237.188 where: short stacking energy: -91.221 Base-Backbone interact. energy: -1.157 local terms energy: -91.612932 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -25.801 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: 5 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -328.974079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.974079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.021999 (E_RNA) where: Base-Base interactions energy: -231.195 where: short stacking energy: -87.212 Base-Backbone interact. energy: 0.053 local terms energy: -97.879143 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -22.240 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: 279 Temperature: 1.028571 Total energy: -298.708192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.708192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.769939 (E_RNA) where: Base-Base interactions energy: -209.687 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.452 local terms energy: -88.630526 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -19.948 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: 279 Temperature: 1.092857 Total energy: -314.059485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.059485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.142930 (E_RNA) where: Base-Base interactions energy: -226.105 where: short stacking energy: -94.872 Base-Backbone interact. energy: -0.841 local terms energy: -87.196881 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -23.039 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: 8 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -290.191775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.191775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.793155 (E_RNA) where: Base-Base interactions energy: -201.319 where: short stacking energy: -79.215 Base-Backbone interact. energy: -0.663 local terms energy: -88.811627 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -296.402694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.402694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.711940 (E_RNA) where: Base-Base interactions energy: -219.204 where: short stacking energy: -80.887 Base-Backbone interact. energy: -0.276 local terms energy: -77.231842 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -246.862145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.862145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.046738 (E_RNA) where: Base-Base interactions energy: -173.594 where: short stacking energy: -69.855 Base-Backbone interact. energy: -0.548 local terms energy: -72.904657 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -16.198 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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -217.901310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.901310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.561581 (E_RNA) where: Base-Base interactions energy: -157.762 where: short stacking energy: -66.546 Base-Backbone interact. energy: 0.058 local terms energy: -61.857446 where: bonds (distance) C4'-P energy: -8.039 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -335.897562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.897562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.956015 (E_RNA) where: Base-Base interactions energy: -235.136 where: short stacking energy: -99.739 Base-Backbone interact. energy: -1.085 local terms energy: -99.734735 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -23.247 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: 280 Temperature: 0.964286 Total energy: -321.091063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.091063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.246457 (E_RNA) where: Base-Base interactions energy: -231.223 where: short stacking energy: -90.602 Base-Backbone interact. energy: -1.100 local terms energy: -88.923983 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -21.681 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: 280 Temperature: 1.028571 Total energy: -316.814390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.814390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.955774 (E_RNA) where: Base-Base interactions energy: -226.986 where: short stacking energy: -90.881 Base-Backbone interact. energy: -0.865 local terms energy: -89.104650 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -20.881 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: 280 Temperature: 1.092857 Total energy: -291.451510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.451510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.638116 (E_RNA) where: Base-Base interactions energy: -202.220 where: short stacking energy: -81.605 Base-Backbone interact. energy: -0.808 local terms energy: -88.610428 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -23.256 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: 6 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -309.247578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.247578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.350477 (E_RNA) where: Base-Base interactions energy: -228.276 where: short stacking energy: -83.744 Base-Backbone interact. energy: -0.114 local terms energy: -80.961374 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -19.737 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: 8 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -288.275286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.275286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.503320 (E_RNA) where: Base-Base interactions energy: -198.106 where: short stacking energy: -82.015 Base-Backbone interact. energy: -0.329 local terms energy: -90.067901 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -217.041663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.041663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.638252 (E_RNA) where: Base-Base interactions energy: -154.479 where: short stacking energy: -67.698 Base-Backbone interact. energy: -0.401 local terms energy: -64.758281 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 2.597 (S_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: 280 Temperature: 1.350000 Total energy: -231.306433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.306433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.530578 (E_RNA) where: Base-Base interactions energy: -168.313 where: short stacking energy: -59.877 Base-Backbone interact. energy: -0.323 local terms energy: -62.894410 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -9.115 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -334.690847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.690847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.747470 (E_RNA) where: Base-Base interactions energy: -242.147 where: short stacking energy: -99.518 Base-Backbone interact. energy: 0.853 local terms energy: -93.452930 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -22.073 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: 1 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -330.644084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.644084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.662440 (E_RNA) where: Base-Base interactions energy: -232.830 where: short stacking energy: -93.760 Base-Backbone interact. energy: -0.450 local terms energy: -97.382465 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -21.500 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: 281 Temperature: 1.028571 Total energy: -310.433844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.433844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.491614 (E_RNA) where: Base-Base interactions energy: -219.943 where: short stacking energy: -92.021 Base-Backbone interact. energy: -0.502 local terms energy: -90.046585 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -27.226 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: 6 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -296.657235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.657235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.708580 (E_RNA) where: Base-Base interactions energy: -215.008 where: short stacking energy: -80.053 Base-Backbone interact. energy: 0.272 local terms energy: -81.972778 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -21.106 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: 7 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -281.497796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.497796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.094339 (E_RNA) where: Base-Base interactions energy: -199.012 where: short stacking energy: -72.974 Base-Backbone interact. energy: -0.693 local terms energy: -82.389000 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -287.102066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.102066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.408261 (E_RNA) where: Base-Base interactions energy: -210.434 where: short stacking energy: -80.813 Base-Backbone interact. energy: -1.009 local terms energy: -75.965855 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -15.436 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: 281 Temperature: 1.285714 Total energy: -210.034531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.034531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.722934 (E_RNA) where: Base-Base interactions energy: -143.294 where: short stacking energy: -52.471 Base-Backbone interact. energy: -0.335 local terms energy: -71.094552 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -16.249 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -240.756422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.756422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.166279 (E_RNA) where: Base-Base interactions energy: -191.696 where: short stacking energy: -76.583 Base-Backbone interact. energy: 0.418 local terms energy: -49.888058 where: bonds (distance) C4'-P energy: -7.241 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -9.464 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -328.495808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.495808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.621703 (E_RNA) where: Base-Base interactions energy: -233.151 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.684 local terms energy: -94.787112 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -321.171719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.171719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.180913 (E_RNA) where: Base-Base interactions energy: -233.048 where: short stacking energy: -92.530 Base-Backbone interact. energy: -0.350 local terms energy: -87.783339 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -21.145 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: 6 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -300.609636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.609636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.819154 (E_RNA) where: Base-Base interactions energy: -222.550 where: short stacking energy: -81.027 Base-Backbone interact. energy: 5.402 local terms energy: -83.671225 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -299.204843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.204843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.581673 (E_RNA) where: Base-Base interactions energy: -201.489 where: short stacking energy: -73.356 Base-Backbone interact. energy: 0.532 local terms energy: -98.624775 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -280.736447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.736447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.745191 (E_RNA) where: Base-Base interactions energy: -196.720 where: short stacking energy: -70.019 Base-Backbone interact. energy: -1.880 local terms energy: -82.145961 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -19.234 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: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -285.063532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.063532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.159765 (E_RNA) where: Base-Base interactions energy: -205.070 where: short stacking energy: -79.824 Base-Backbone interact. energy: -2.205 local terms energy: -77.885500 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -18.549 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: 282 Temperature: 1.285714 Total energy: -275.121103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.121103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.449085 (E_RNA) where: Base-Base interactions energy: -194.974 where: short stacking energy: -82.897 Base-Backbone interact. energy: -0.066 local terms energy: -80.408910 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -19.785 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: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -222.902135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.902135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.496467 (E_RNA) where: Base-Base interactions energy: -165.443 where: short stacking energy: -66.955 Base-Backbone interact. energy: -0.740 local terms energy: -63.313534 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 6.594 (S_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: 283 Temperature: 0.900000 Total energy: -334.649054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.649054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.682917 (E_RNA) where: Base-Base interactions energy: -237.610 where: short stacking energy: -94.267 Base-Backbone interact. energy: -0.465 local terms energy: -96.607367 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -24.177 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: 283 Temperature: 0.964286 Total energy: -331.127517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.127517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.260860 (E_RNA) where: Base-Base interactions energy: -239.558 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.451 local terms energy: -91.251246 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -310.373053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.373053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.426221 (E_RNA) where: Base-Base interactions energy: -220.139 where: short stacking energy: -82.950 Base-Backbone interact. energy: -0.494 local terms energy: -89.794017 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -17.870 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: 283 Temperature: 1.092857 Total energy: -294.043662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.043662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.369577 (E_RNA) where: Base-Base interactions energy: -210.113 where: short stacking energy: -76.852 Base-Backbone interact. energy: -0.140 local terms energy: -84.115945 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -16.965 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: 4 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -306.926945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.926945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.937192 (E_RNA) where: Base-Base interactions energy: -225.849 where: short stacking energy: -84.574 Base-Backbone interact. energy: -0.422 local terms energy: -80.665439 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -2.145 tors. eta vs tors. theta energy: -23.770 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: 7 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -282.289339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.289339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.571210 (E_RNA) where: Base-Base interactions energy: -198.559 where: short stacking energy: -76.323 Base-Backbone interact. energy: -0.169 local terms energy: -83.842773 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -262.975546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.975546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.169924 (E_RNA) where: Base-Base interactions energy: -189.462 where: short stacking energy: -69.833 Base-Backbone interact. energy: -0.809 local terms energy: -72.898931 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -15.574 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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -187.446229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.446229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.529987 (E_RNA) where: Base-Base interactions energy: -137.937 where: short stacking energy: -49.980 Base-Backbone interact. energy: -0.014 local terms energy: -56.579244 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -4.198 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 7.084 (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: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -336.072290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.072290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.293443 (E_RNA) where: Base-Base interactions energy: -242.672 where: short stacking energy: -97.082 Base-Backbone interact. energy: -0.453 local terms energy: -93.167889 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -326.513629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.513629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.729404 (E_RNA) where: Base-Base interactions energy: -230.553 where: short stacking energy: -95.101 Base-Backbone interact. energy: 0.064 local terms energy: -96.240570 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -24.185 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: 8 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -308.521895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.521895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.570003 (E_RNA) where: Base-Base interactions energy: -213.576 where: short stacking energy: -87.136 Base-Backbone interact. energy: 1.601 local terms energy: -96.595067 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -24.667 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: 6 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -300.118321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.118321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.594940 (E_RNA) where: Base-Base interactions energy: -214.409 where: short stacking energy: -85.373 Base-Backbone interact. energy: -1.350 local terms energy: -84.836513 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -300.074706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.074706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.280325 (E_RNA) where: Base-Base interactions energy: -212.448 where: short stacking energy: -78.835 Base-Backbone interact. energy: -0.270 local terms energy: -87.562136 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -21.546 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: 284 Temperature: 1.221429 Total energy: -301.481740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.481740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.911195 (E_RNA) where: Base-Base interactions energy: -214.902 where: short stacking energy: -84.237 Base-Backbone interact. energy: -0.309 local terms energy: -86.699745 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -221.875581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.875581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.268693 (E_RNA) where: Base-Base interactions energy: -161.167 where: short stacking energy: -53.494 Base-Backbone interact. energy: 2.128 local terms energy: -66.229881 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 3.393 (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: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -261.061093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.061093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.532704 (E_RNA) where: Base-Base interactions energy: -187.411 where: short stacking energy: -72.702 Base-Backbone interact. energy: -1.348 local terms energy: -72.774040 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -16.128 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: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -333.362920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.362920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.363641 (E_RNA) where: Base-Base interactions energy: -240.094 where: short stacking energy: -93.081 Base-Backbone interact. energy: -0.163 local terms energy: -93.106594 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -23.191 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: 8 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -332.935274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.935274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.059810 (E_RNA) where: Base-Base interactions energy: -236.184 where: short stacking energy: -92.620 Base-Backbone interact. energy: 1.621 local terms energy: -98.496243 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -24.054 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: 1 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -329.863932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.863932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.010314 (E_RNA) where: Base-Base interactions energy: -240.923 where: short stacking energy: -100.728 Base-Backbone interact. energy: 1.224 local terms energy: -90.311092 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -25.513 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: 4 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -311.244582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.244582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.370171 (E_RNA) where: Base-Base interactions energy: -221.104 where: short stacking energy: -81.575 Base-Backbone interact. energy: -1.196 local terms energy: -89.070372 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -21.265 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: 6 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -284.633709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.633709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.901782 (E_RNA) where: Base-Base interactions energy: -208.029 where: short stacking energy: -79.400 Base-Backbone interact. energy: -0.600 local terms energy: -76.273494 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -13.953 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: 7 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -298.121895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.121895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.225397 (E_RNA) where: Base-Base interactions energy: -213.058 where: short stacking energy: -78.209 Base-Backbone interact. energy: -1.277 local terms energy: -83.890163 where: bonds (distance) C4'-P energy: -9.791 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -24.383 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: 2 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -224.763297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.763297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.438290 (E_RNA) where: Base-Base interactions energy: -167.998 where: short stacking energy: -57.750 Base-Backbone interact. energy: -1.412 local terms energy: -59.027924 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: 5.190 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 3.675 (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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -266.748440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.748440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.968598 (E_RNA) where: Base-Base interactions energy: -183.181 where: short stacking energy: -63.476 Base-Backbone interact. energy: -0.722 local terms energy: -83.065433 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -323.871562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.871562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.950603 (E_RNA) where: Base-Base interactions energy: -230.571 where: short stacking energy: -93.311 Base-Backbone interact. energy: -0.740 local terms energy: -92.639981 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -325.389542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.389542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.591262 (E_RNA) where: Base-Base interactions energy: -222.460 where: short stacking energy: -86.984 Base-Backbone interact. energy: -0.531 local terms energy: -102.599743 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -25.480 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: 4 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -316.316839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.316839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.427367 (E_RNA) where: Base-Base interactions energy: -222.675 where: short stacking energy: -87.062 Base-Backbone interact. energy: -0.483 local terms energy: -93.269375 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -21.129 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: 1 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -319.197183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.197183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.253785 (E_RNA) where: Base-Base interactions energy: -227.410 where: short stacking energy: -92.311 Base-Backbone interact. energy: -0.518 local terms energy: -91.325702 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -23.245 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: 7 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -293.165697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.165697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.322726 (E_RNA) where: Base-Base interactions energy: -209.012 where: short stacking energy: -81.749 Base-Backbone interact. energy: 0.946 local terms energy: -85.255958 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -16.657 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: 6 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -297.502678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.502678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.572828 (E_RNA) where: Base-Base interactions energy: -214.603 where: short stacking energy: -78.042 Base-Backbone interact. energy: -0.881 local terms energy: -82.088259 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -285.088952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.088952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.164871 (E_RNA) where: Base-Base interactions energy: -214.469 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.491 local terms energy: -70.205066 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -19.527 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: 286 Temperature: 1.350000 Total energy: -194.045773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.045773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.869028 (E_RNA) where: Base-Base interactions energy: -135.743 where: short stacking energy: -48.695 Base-Backbone interact. energy: -0.154 local terms energy: -63.971496 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -6.588 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 5.823 (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: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -319.562258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.562258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.584355 (E_RNA) where: Base-Base interactions energy: -227.222 where: short stacking energy: -84.414 Base-Backbone interact. energy: 0.639 local terms energy: -93.001303 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -18.978 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: 5 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -331.142931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.142931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.434907 (E_RNA) where: Base-Base interactions energy: -235.590 where: short stacking energy: -98.797 Base-Backbone interact. energy: -0.906 local terms energy: -94.939300 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -25.602 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: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -304.469674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.469674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.603446 (E_RNA) where: Base-Base interactions energy: -216.160 where: short stacking energy: -83.140 Base-Backbone interact. energy: 0.028 local terms energy: -88.471019 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -21.068 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: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -300.543208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.543208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.784384 (E_RNA) where: Base-Base interactions energy: -215.024 where: short stacking energy: -78.682 Base-Backbone interact. energy: 1.486 local terms energy: -87.245635 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -19.487 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: 7 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -300.182785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.182785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.382004 (E_RNA) where: Base-Base interactions energy: -216.331 where: short stacking energy: -87.390 Base-Backbone interact. energy: 1.345 local terms energy: -85.396609 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -293.173623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.173623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.330774 (E_RNA) where: Base-Base interactions energy: -209.138 where: short stacking energy: -72.645 Base-Backbone interact. energy: -0.976 local terms energy: -83.216670 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -17.656 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: 3 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -276.453615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.453615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.502478 (E_RNA) where: Base-Base interactions energy: -197.068 where: short stacking energy: -80.061 Base-Backbone interact. energy: -0.841 local terms energy: -78.592708 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -205.523874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.523874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.062326 (E_RNA) where: Base-Base interactions energy: -151.511 where: short stacking energy: -54.818 Base-Backbone interact. energy: 0.237 local terms energy: -59.788877 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -1.694 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: 5.538 (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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -328.823548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.823548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.897168 (E_RNA) where: Base-Base interactions energy: -229.345 where: short stacking energy: -99.565 Base-Backbone interact. energy: 0.832 local terms energy: -100.384237 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -24.430 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: 288 Temperature: 0.964286 Total energy: -333.147228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.147228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.216515 (E_RNA) where: Base-Base interactions energy: -232.398 where: short stacking energy: -95.391 Base-Backbone interact. energy: -0.746 local terms energy: -100.072438 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -25.221 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: 288 Temperature: 1.028571 Total energy: -305.976943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.976943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.121127 (E_RNA) where: Base-Base interactions energy: -220.749 where: short stacking energy: -87.459 Base-Backbone interact. energy: -0.300 local terms energy: -85.072480 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -21.827 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: 4 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -313.243105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.243105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.250582 (E_RNA) where: Base-Base interactions energy: -217.199 where: short stacking energy: -86.425 Base-Backbone interact. energy: -1.150 local terms energy: -94.901240 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -25.097 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: 6 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -309.137149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.137149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.327071 (E_RNA) where: Base-Base interactions energy: -220.658 where: short stacking energy: -86.126 Base-Backbone interact. energy: -0.526 local terms energy: -88.142755 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -19.455 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: 7 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -289.909314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.909314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.042138 (E_RNA) where: Base-Base interactions energy: -208.642 where: short stacking energy: -74.589 Base-Backbone interact. energy: 2.952 local terms energy: -84.352277 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -16.967 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: 3 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -259.010362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.010362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.248798 (E_RNA) where: Base-Base interactions energy: -183.009 where: short stacking energy: -69.624 Base-Backbone interact. energy: -0.048 local terms energy: -76.192347 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -14.516 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: 288 Temperature: 1.350000 Total energy: -184.768443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.768443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.289593 (E_RNA) where: Base-Base interactions energy: -144.853 where: short stacking energy: -53.771 Base-Backbone interact. energy: -0.272 local terms energy: -48.164960 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -2.053 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 8.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -331.959952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.959952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.089213 (E_RNA) where: Base-Base interactions energy: -227.945 where: short stacking energy: -94.767 Base-Backbone interact. energy: -0.319 local terms energy: -103.824905 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -24.496 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: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -325.357417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.357417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.370527 (E_RNA) where: Base-Base interactions energy: -228.269 where: short stacking energy: -97.805 Base-Backbone interact. energy: -0.537 local terms energy: -96.564375 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -25.172 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: 289 Temperature: 1.028571 Total energy: -305.141505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.141505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.463299 (E_RNA) where: Base-Base interactions energy: -208.195 where: short stacking energy: -85.801 Base-Backbone interact. energy: 0.468 local terms energy: -97.736403 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -25.020 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: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -322.542778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.542778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.859233 (E_RNA) where: Base-Base interactions energy: -218.635 where: short stacking energy: -83.128 Base-Backbone interact. energy: -0.231 local terms energy: -103.992982 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -25.366 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: 6 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -295.509191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.509191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.690182 (E_RNA) where: Base-Base interactions energy: -215.643 where: short stacking energy: -83.962 Base-Backbone interact. energy: -0.673 local terms energy: -79.373357 where: bonds (distance) C4'-P energy: -9.133 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -22.891 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: 7 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -292.292075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.292075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.532147 (E_RNA) where: Base-Base interactions energy: -211.665 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.346 local terms energy: -80.520508 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -285.036869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.036869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.224461 (E_RNA) where: Base-Base interactions energy: -210.125 where: short stacking energy: -87.425 Base-Backbone interact. energy: -0.340 local terms energy: -74.759532 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -22.744 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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -210.642179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.642179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.511582 (E_RNA) where: Base-Base interactions energy: -150.793 where: short stacking energy: -68.445 Base-Backbone interact. energy: -0.501 local terms energy: -64.217105 where: bonds (distance) C4'-P energy: -8.260 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 4.869 (S_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: 290 Temperature: 0.900000 Total energy: -329.880485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.880485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.993175 (E_RNA) where: Base-Base interactions energy: -232.459 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.157 local terms energy: -97.377577 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -322.205712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.205712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.416812 (E_RNA) where: Base-Base interactions energy: -228.053 where: short stacking energy: -89.020 Base-Backbone interact. energy: -0.517 local terms energy: -93.846379 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -23.397 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: 4 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -316.288689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.288689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.383277 (E_RNA) where: Base-Base interactions energy: -225.168 where: short stacking energy: -83.058 Base-Backbone interact. energy: 0.601 local terms energy: -91.815726 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -22.425 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: 290 Temperature: 1.092857 Total energy: -300.672843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.672843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.879297 (E_RNA) where: Base-Base interactions energy: -203.594 where: short stacking energy: -76.151 Base-Backbone interact. energy: 0.890 local terms energy: -98.175241 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -299.987017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.987017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.159637 (E_RNA) where: Base-Base interactions energy: -210.004 where: short stacking energy: -83.823 Base-Backbone interact. energy: -0.828 local terms energy: -89.326755 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -276.838358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.838358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.949051 (E_RNA) where: Base-Base interactions energy: -193.611 where: short stacking energy: -68.454 Base-Backbone interact. energy: 0.076 local terms energy: -83.414150 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -19.524 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: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -276.381151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.381151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.640731 (E_RNA) where: Base-Base interactions energy: -189.405 where: short stacking energy: -80.051 Base-Backbone interact. energy: -0.070 local terms energy: -87.165267 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -21.316 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: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -183.194742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.194742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.065241 (E_RNA) where: Base-Base interactions energy: -126.947 where: short stacking energy: -42.601 Base-Backbone interact. energy: 1.674 local terms energy: -63.792380 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 5.870 (S_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: 291 Temperature: 0.900000 Total energy: -343.442995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.442995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.481291 (E_RNA) where: Base-Base interactions energy: -244.873 where: short stacking energy: -101.563 Base-Backbone interact. energy: -0.068 local terms energy: -98.539892 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -24.765 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: 4 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -330.749078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.749078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.777293 (E_RNA) where: Base-Base interactions energy: -230.528 where: short stacking energy: -87.130 Base-Backbone interact. energy: -1.003 local terms energy: -99.245505 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -22.284 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: 291 Temperature: 1.028571 Total energy: -326.727209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.727209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.811814 (E_RNA) where: Base-Base interactions energy: -231.804 where: short stacking energy: -99.809 Base-Backbone interact. energy: -0.465 local terms energy: -94.542662 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -25.928 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: 291 Temperature: 1.092857 Total energy: -309.688213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.688213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.039052 (E_RNA) where: Base-Base interactions energy: -213.306 where: short stacking energy: -88.565 Base-Backbone interact. energy: -1.021 local terms energy: -95.711869 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -305.112091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.112091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.196480 (E_RNA) where: Base-Base interactions energy: -224.520 where: short stacking energy: -85.139 Base-Backbone interact. energy: 0.358 local terms energy: -81.034242 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -20.108 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: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -282.314477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.314477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.314477 (E_RNA) where: Base-Base interactions energy: -202.819 where: short stacking energy: -71.829 Base-Backbone interact. energy: -1.021 local terms energy: -78.473973 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -282.971646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.971646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.047479 (E_RNA) where: Base-Base interactions energy: -207.669 where: short stacking energy: -75.179 Base-Backbone interact. energy: 0.170 local terms energy: -75.548325 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -17.279 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: 291 Temperature: 1.350000 Total energy: -178.554496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.554496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.640030 (E_RNA) where: Base-Base interactions energy: -121.687 where: short stacking energy: -47.667 Base-Backbone interact. energy: -0.246 local terms energy: -68.706826 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 12.086 (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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -330.321542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.321542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.441709 (E_RNA) where: Base-Base interactions energy: -241.980 where: short stacking energy: -93.070 Base-Backbone interact. energy: -0.428 local terms energy: -88.033574 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -22.870 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: 5 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -340.119563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.119563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.259612 (E_RNA) where: Base-Base interactions energy: -248.202 where: short stacking energy: -98.690 Base-Backbone interact. energy: 2.789 local terms energy: -94.846625 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -23.848 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: 1 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -322.660230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.660230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.791605 (E_RNA) where: Base-Base interactions energy: -226.031 where: short stacking energy: -90.059 Base-Backbone interact. energy: 1.644 local terms energy: -98.404729 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -325.078567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.078567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.170516 (E_RNA) where: Base-Base interactions energy: -230.500 where: short stacking energy: -98.167 Base-Backbone interact. energy: 0.093 local terms energy: -94.763588 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -25.313 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: 3 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -305.327461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.327461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.574697 (E_RNA) where: Base-Base interactions energy: -220.308 where: short stacking energy: -88.110 Base-Backbone interact. energy: -0.454 local terms energy: -84.812480 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -21.866 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: 6 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -293.531987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.531987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.593406 (E_RNA) where: Base-Base interactions energy: -213.310 where: short stacking energy: -79.478 Base-Backbone interact. energy: 0.020 local terms energy: -80.303051 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -20.037 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: 7 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -293.911148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.911148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.939831 (E_RNA) where: Base-Base interactions energy: -215.541 where: short stacking energy: -84.621 Base-Backbone interact. energy: -0.316 local terms energy: -78.082889 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -18.621 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: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -196.260501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.260501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.184474 (E_RNA) where: Base-Base interactions energy: -133.918 where: short stacking energy: -42.001 Base-Backbone interact. energy: -0.354 local terms energy: -64.912812 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -7.878 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: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -331.172830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.172830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.184685 (E_RNA) where: Base-Base interactions energy: -231.430 where: short stacking energy: -85.765 Base-Backbone interact. energy: -0.614 local terms energy: -99.140695 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -21.559 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: 5 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -342.451221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.451221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.607162 (E_RNA) where: Base-Base interactions energy: -257.525 where: short stacking energy: -102.824 Base-Backbone interact. energy: 0.142 local terms energy: -85.224061 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -25.095 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: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -311.284000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.284000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.350689 (E_RNA) where: Base-Base interactions energy: -214.075 where: short stacking energy: -87.471 Base-Backbone interact. energy: -1.213 local terms energy: -96.062881 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -23.525 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: 3 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -316.191706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.191706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.224728 (E_RNA) where: Base-Base interactions energy: -228.392 where: short stacking energy: -84.922 Base-Backbone interact. energy: -0.780 local terms energy: -87.052643 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -23.933 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: 8 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -307.239325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.239325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.571481 (E_RNA) where: Base-Base interactions energy: -222.478 where: short stacking energy: -81.986 Base-Backbone interact. energy: 0.558 local terms energy: -85.650723 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -18.575 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: 7 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -280.400048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.400048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.708030 (E_RNA) where: Base-Base interactions energy: -210.158 where: short stacking energy: -76.780 Base-Backbone interact. energy: -0.237 local terms energy: -70.312971 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -16.328 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: 6 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -296.951635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.951635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.165958 (E_RNA) where: Base-Base interactions energy: -211.183 where: short stacking energy: -76.898 Base-Backbone interact. energy: -0.676 local terms energy: -85.307209 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -201.448462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.448462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.140318 (E_RNA) where: Base-Base interactions energy: -140.612 where: short stacking energy: -53.690 Base-Backbone interact. energy: -0.191 local terms energy: -65.336747 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -357.379525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.379525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.476080 (E_RNA) where: Base-Base interactions energy: -255.521 where: short stacking energy: -102.963 Base-Backbone interact. energy: -0.150 local terms energy: -101.804170 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -26.340 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: 4 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -323.753446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.753446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.954738 (E_RNA) where: Base-Base interactions energy: -227.295 where: short stacking energy: -82.466 Base-Backbone interact. energy: -0.275 local terms energy: -96.385014 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -315.822008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.822008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.237399 (E_RNA) where: Base-Base interactions energy: -228.454 where: short stacking energy: -88.184 Base-Backbone interact. energy: -0.158 local terms energy: -87.624831 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -20.163 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: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -302.235959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.235959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.514630 (E_RNA) where: Base-Base interactions energy: -215.504 where: short stacking energy: -82.333 Base-Backbone interact. energy: -1.263 local terms energy: -85.747497 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -293.708495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.708495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.812379 (E_RNA) where: Base-Base interactions energy: -213.425 where: short stacking energy: -85.427 Base-Backbone interact. energy: -0.495 local terms energy: -79.892268 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -19.872 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: 8 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -301.544971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.544971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.643028 (E_RNA) where: Base-Base interactions energy: -215.548 where: short stacking energy: -77.359 Base-Backbone interact. energy: -0.538 local terms energy: -85.556724 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -294.131304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.131304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.236441 (E_RNA) where: Base-Base interactions energy: -216.570 where: short stacking energy: -86.722 Base-Backbone interact. energy: -0.589 local terms energy: -77.077420 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -205.848349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.848349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.060773 (E_RNA) where: Base-Base interactions energy: -142.871 where: short stacking energy: -66.653 Base-Backbone interact. energy: -1.257 local terms energy: -66.932920 where: bonds (distance) C4'-P energy: -9.696 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 5.212 (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: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -360.036589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.036589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.043382 (E_RNA) where: Base-Base interactions energy: -259.579 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.344 local terms energy: -100.120454 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -319.649302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.649302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.987345 (E_RNA) where: Base-Base interactions energy: -226.435 where: short stacking energy: -91.733 Base-Backbone interact. energy: -1.168 local terms energy: -92.385142 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -20.931 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: 4 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -323.078006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.078006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.211546 (E_RNA) where: Base-Base interactions energy: -232.589 where: short stacking energy: -90.289 Base-Backbone interact. energy: -0.824 local terms energy: -89.798916 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -19.219 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: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -312.408548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.408548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.422518 (E_RNA) where: Base-Base interactions energy: -219.782 where: short stacking energy: -78.485 Base-Backbone interact. energy: -0.562 local terms energy: -92.077782 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -23.805 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: 7 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -282.290651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.290651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.551648 (E_RNA) where: Base-Base interactions energy: -191.811 where: short stacking energy: -74.021 Base-Backbone interact. energy: 0.426 local terms energy: -91.166149 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -17.593 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -291.581423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.581423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.720714 (E_RNA) where: Base-Base interactions energy: -222.145 where: short stacking energy: -76.420 Base-Backbone interact. energy: -0.668 local terms energy: -68.907982 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -6.880 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -16.373 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: 295 Temperature: 1.285714 Total energy: -289.060900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.060900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.129623 (E_RNA) where: Base-Base interactions energy: -209.913 where: short stacking energy: -80.821 Base-Backbone interact. energy: -1.467 local terms energy: -77.749905 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -19.093 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: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -210.579771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.579771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.408507 (E_RNA) where: Base-Base interactions energy: -154.868 where: short stacking energy: -64.962 Base-Backbone interact. energy: -0.587 local terms energy: -59.953842 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -10.506 Dist. restrs. and SS energy: 4.829 (S_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: 296 Temperature: 0.900000 Total energy: -334.658332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.658332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.002997 (E_RNA) where: Base-Base interactions energy: -235.770 where: short stacking energy: -94.371 Base-Backbone interact. energy: 1.101 local terms energy: -100.334164 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -23.956 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: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -335.855093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.855093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.888868 (E_RNA) where: Base-Base interactions energy: -243.354 where: short stacking energy: -103.182 Base-Backbone interact. energy: -0.526 local terms energy: -92.008975 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -26.158 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: 1 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -318.522117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.522117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.635856 (E_RNA) where: Base-Base interactions energy: -217.627 where: short stacking energy: -83.277 Base-Backbone interact. energy: -0.631 local terms energy: -100.377619 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -22.929 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: 296 Temperature: 1.092857 Total energy: -305.833645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.833645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.944039 (E_RNA) where: Base-Base interactions energy: -218.069 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.804 local terms energy: -87.070964 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -21.840 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: 6 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -287.801070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.801070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.905544 (E_RNA) where: Base-Base interactions energy: -211.168 where: short stacking energy: -85.890 Base-Backbone interact. energy: -1.258 local terms energy: -75.479626 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -291.340245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.340245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.590154 (E_RNA) where: Base-Base interactions energy: -207.840 where: short stacking energy: -84.928 Base-Backbone interact. energy: -1.034 local terms energy: -82.716023 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -16.129 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: 8 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -270.819983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.819983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.436262 (E_RNA) where: Base-Base interactions energy: -187.363 where: short stacking energy: -73.340 Base-Backbone interact. energy: -0.168 local terms energy: -83.906105 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -16.758 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: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -181.980907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.980907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.963113 (E_RNA) where: Base-Base interactions energy: -120.017 where: short stacking energy: -46.846 Base-Backbone interact. energy: 0.230 local terms energy: -67.175852 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 4.982 (S_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: 297 Temperature: 0.900000 Total energy: -327.617753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.617753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.620263 (E_RNA) where: Base-Base interactions energy: -232.310 where: short stacking energy: -88.643 Base-Backbone interact. energy: -1.103 local terms energy: -94.206990 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -21.608 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: 297 Temperature: 0.964286 Total energy: -336.589596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.589596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.631978 (E_RNA) where: Base-Base interactions energy: -239.208 where: short stacking energy: -108.120 Base-Backbone interact. energy: -0.466 local terms energy: -96.958164 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -28.365 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: 5 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -325.755284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.755284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.755284 (E_RNA) where: Base-Base interactions energy: -233.986 where: short stacking energy: -95.428 Base-Backbone interact. energy: 1.372 local terms energy: -93.140743 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -274.076675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.076675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.104387 (E_RNA) where: Base-Base interactions energy: -187.247 where: short stacking energy: -68.390 Base-Backbone interact. energy: -1.272 local terms energy: -85.585423 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -19.219 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: 4 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -293.446256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.446256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.464179 (E_RNA) where: Base-Base interactions energy: -210.349 where: short stacking energy: -87.415 Base-Backbone interact. energy: -0.763 local terms energy: -82.351921 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -17.996 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: 297 Temperature: 1.221429 Total energy: -293.268410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.268410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.469752 (E_RNA) where: Base-Base interactions energy: -215.375 where: short stacking energy: -86.722 Base-Backbone interact. energy: -0.471 local terms energy: -77.624326 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -22.030 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: 297 Temperature: 1.285714 Total energy: -275.704022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.704022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.066385 (E_RNA) where: Base-Base interactions energy: -193.942 where: short stacking energy: -80.204 Base-Backbone interact. energy: -0.087 local terms energy: -82.037284 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -18.112 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: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -203.592986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.592986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.088124 (E_RNA) where: Base-Base interactions energy: -145.418 where: short stacking energy: -54.673 Base-Backbone interact. energy: -0.160 local terms energy: -64.510058 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 6.495 (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: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -336.950495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.950495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.023624 (E_RNA) where: Base-Base interactions energy: -238.368 where: short stacking energy: -97.425 Base-Backbone interact. energy: -0.297 local terms energy: -98.358717 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -26.605 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: 298 Temperature: 0.964286 Total energy: -331.185262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.185262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.470886 (E_RNA) where: Base-Base interactions energy: -230.048 where: short stacking energy: -92.908 Base-Backbone interact. energy: 1.155 local terms energy: -102.577475 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -25.870 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: 298 Temperature: 1.028571 Total energy: -316.932188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.932188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.316090 (E_RNA) where: Base-Base interactions energy: -230.388 where: short stacking energy: -93.919 Base-Backbone interact. energy: -0.332 local terms energy: -86.596957 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -284.836712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.836712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.059782 (E_RNA) where: Base-Base interactions energy: -206.177 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.593 local terms energy: -78.290210 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -16.846 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: 7 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -303.068566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.068566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.175801 (E_RNA) where: Base-Base interactions energy: -218.509 where: short stacking energy: -88.241 Base-Backbone interact. energy: -0.109 local terms energy: -84.558420 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -22.222 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: 4 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -299.303559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.303559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.311194 (E_RNA) where: Base-Base interactions energy: -225.505 where: short stacking energy: -88.492 Base-Backbone interact. energy: -0.926 local terms energy: -72.880168 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -279.561404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.561404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.635563 (E_RNA) where: Base-Base interactions energy: -192.417 where: short stacking energy: -73.553 Base-Backbone interact. energy: -0.215 local terms energy: -87.003659 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -215.904502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.904502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.283502 (E_RNA) where: Base-Base interactions energy: -146.593 where: short stacking energy: -57.666 Base-Backbone interact. energy: -0.934 local terms energy: -70.756495 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 2.379 (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: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -334.476575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.476575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.573220 (E_RNA) where: Base-Base interactions energy: -241.650 where: short stacking energy: -100.605 Base-Backbone interact. energy: -0.172 local terms energy: -92.751400 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -328.871237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.871237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.938942 (E_RNA) where: Base-Base interactions energy: -237.195 where: short stacking energy: -91.442 Base-Backbone interact. energy: 1.536 local terms energy: -93.279811 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -23.867 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: 3 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -321.718429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.718429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.718429 (E_RNA) where: Base-Base interactions energy: -229.152 where: short stacking energy: -83.354 Base-Backbone interact. energy: -0.581 local terms energy: -91.985246 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -302.080087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.080087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.233131 (E_RNA) where: Base-Base interactions energy: -216.050 where: short stacking energy: -88.984 Base-Backbone interact. energy: -0.626 local terms energy: -85.557188 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -306.728211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.728211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.784413 (E_RNA) where: Base-Base interactions energy: -221.416 where: short stacking energy: -83.300 Base-Backbone interact. energy: 0.243 local terms energy: -85.610710 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -21.658 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: 299 Temperature: 1.221429 Total energy: -296.466719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.466719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.909061 (E_RNA) where: Base-Base interactions energy: -203.480 where: short stacking energy: -67.611 Base-Backbone interact. energy: -0.491 local terms energy: -92.937493 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -20.657 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: 8 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -278.139825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.139825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.090887 (E_RNA) where: Base-Base interactions energy: -190.487 where: short stacking energy: -76.035 Base-Backbone interact. energy: -1.018 local terms energy: -87.585975 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -201.329865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.329865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.577414 (E_RNA) where: Base-Base interactions energy: -137.265 where: short stacking energy: -49.410 Base-Backbone interact. energy: 0.104 local terms energy: -67.415546 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. 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: -340.284084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.284084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.293923 (E_RNA) where: Base-Base interactions energy: -240.600 where: short stacking energy: -92.130 Base-Backbone interact. energy: -0.440 local terms energy: -99.253852 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -26.314 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: 5 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -321.660480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.660480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.827343 (E_RNA) where: Base-Base interactions energy: -236.925 where: short stacking energy: -94.140 Base-Backbone interact. energy: -0.588 local terms energy: -84.313876 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -311.334067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.334067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.674577 (E_RNA) where: Base-Base interactions energy: -217.030 where: short stacking energy: -84.977 Base-Backbone interact. energy: -1.043 local terms energy: -93.601198 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -301.681798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.681798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.681798 (E_RNA) where: Base-Base interactions energy: -228.490 where: short stacking energy: -86.766 Base-Backbone interact. energy: 0.230 local terms energy: -73.421778 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -298.056207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.056207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.254744 (E_RNA) where: Base-Base interactions energy: -205.022 where: short stacking energy: -81.982 Base-Backbone interact. energy: -0.341 local terms energy: -92.892015 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -21.330 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: 4 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -286.402803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.402803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.049594 (E_RNA) where: Base-Base interactions energy: -217.429 where: short stacking energy: -79.979 Base-Backbone interact. energy: 2.672 local terms energy: -72.293496 where: bonds (distance) C4'-P energy: -9.328 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -21.340 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: 300 Temperature: 1.285714 Total energy: -289.550270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.550270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.561246 (E_RNA) where: Base-Base interactions energy: -203.490 where: short stacking energy: -78.652 Base-Backbone interact. energy: -0.896 local terms energy: -85.175076 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -21.286 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: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -215.707818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.707818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.523323 (E_RNA) where: Base-Base interactions energy: -146.030 where: short stacking energy: -57.143 Base-Backbone interact. energy: -0.285 local terms energy: -71.208883 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 1.816 (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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -333.018598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.018598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.027109 (E_RNA) where: Base-Base interactions energy: -246.168 where: short stacking energy: -93.842 Base-Backbone interact. energy: 1.390 local terms energy: -88.249194 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -24.735 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: 5 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -328.487937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.487937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.613649 (E_RNA) where: Base-Base interactions energy: -237.724 where: short stacking energy: -92.907 Base-Backbone interact. energy: -0.786 local terms energy: -90.103732 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -22.004 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: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -319.948928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.948928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.057207 (E_RNA) where: Base-Base interactions energy: -228.952 where: short stacking energy: -85.256 Base-Backbone interact. energy: -0.284 local terms energy: -90.821409 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -309.580803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.580803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.741512 (E_RNA) where: Base-Base interactions energy: -210.679 where: short stacking energy: -81.151 Base-Backbone interact. energy: -0.113 local terms energy: -98.949155 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -22.795 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: 6 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -300.323283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.323283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.455480 (E_RNA) where: Base-Base interactions energy: -212.668 where: short stacking energy: -76.768 Base-Backbone interact. energy: -0.303 local terms energy: -87.484424 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -18.412 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: 8 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -288.950471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.950471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.113483 (E_RNA) where: Base-Base interactions energy: -202.767 where: short stacking energy: -83.586 Base-Backbone interact. energy: -0.227 local terms energy: -86.119513 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -286.963258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.963258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.457147 (E_RNA) where: Base-Base interactions energy: -213.601 where: short stacking energy: -84.239 Base-Backbone interact. energy: -0.216 local terms energy: -73.640296 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -5.761 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -20.076 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -227.759832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.759832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.063284 (E_RNA) where: Base-Base interactions energy: -155.128 where: short stacking energy: -74.527 Base-Backbone interact. energy: -0.292 local terms energy: -78.643136 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 6.303 (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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -341.912164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.912164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.972498 (E_RNA) where: Base-Base interactions energy: -247.859 where: short stacking energy: -90.316 Base-Backbone interact. energy: -0.255 local terms energy: -93.858463 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -23.201 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: 5 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -306.626192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.626192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.748389 (E_RNA) where: Base-Base interactions energy: -222.614 where: short stacking energy: -77.924 Base-Backbone interact. energy: 0.688 local terms energy: -84.821830 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -309.162523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.162523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.356620 (E_RNA) where: Base-Base interactions energy: -216.906 where: short stacking energy: -85.084 Base-Backbone interact. energy: 0.245 local terms energy: -92.695570 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -330.699665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.699665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.762302 (E_RNA) where: Base-Base interactions energy: -243.107 where: short stacking energy: -95.174 Base-Backbone interact. energy: -0.251 local terms energy: -87.403709 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -298.617450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.617450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.674123 (E_RNA) where: Base-Base interactions energy: -217.320 where: short stacking energy: -81.823 Base-Backbone interact. energy: -0.252 local terms energy: -81.102478 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -17.305 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: 302 Temperature: 1.221429 Total energy: -287.140372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.140372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.222091 (E_RNA) where: Base-Base interactions energy: -202.512 where: short stacking energy: -81.843 Base-Backbone interact. energy: -0.280 local terms energy: -84.430486 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -21.496 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: 4 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -277.754140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.754140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.886167 (E_RNA) where: Base-Base interactions energy: -202.470 where: short stacking energy: -71.775 Base-Backbone interact. energy: -0.467 local terms energy: -74.949689 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -216.586479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.586479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.070362 (E_RNA) where: Base-Base interactions energy: -141.936 where: short stacking energy: -66.388 Base-Backbone interact. energy: -0.111 local terms energy: -84.023448 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. 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: -329.219367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.219367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.259342 (E_RNA) where: Base-Base interactions energy: -234.744 where: short stacking energy: -90.259 Base-Backbone interact. energy: -0.419 local terms energy: -94.096423 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -20.187 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: 303 Temperature: 0.964286 Total energy: -310.895954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.895954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.034876 (E_RNA) where: Base-Base interactions energy: -226.734 where: short stacking energy: -82.215 Base-Backbone interact. energy: -0.637 local terms energy: -83.663797 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -16.388 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: 3 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -315.709058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.709058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.878085 (E_RNA) where: Base-Base interactions energy: -228.996 where: short stacking energy: -90.460 Base-Backbone interact. energy: 0.786 local terms energy: -87.667642 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -24.558 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: 303 Temperature: 1.092857 Total energy: -326.480389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.480389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.592058 (E_RNA) where: Base-Base interactions energy: -244.822 where: short stacking energy: -89.638 Base-Backbone interact. energy: -0.144 local terms energy: -81.626190 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -22.619 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: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -301.288708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.288708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.477986 (E_RNA) where: Base-Base interactions energy: -210.969 where: short stacking energy: -80.356 Base-Backbone interact. energy: -0.724 local terms energy: -89.784964 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -293.672066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.672066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.843367 (E_RNA) where: Base-Base interactions energy: -212.803 where: short stacking energy: -87.472 Base-Backbone interact. energy: 0.253 local terms energy: -81.293453 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -283.820992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.820992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.023006 (E_RNA) where: Base-Base interactions energy: -208.643 where: short stacking energy: -80.881 Base-Backbone interact. energy: 0.842 local terms energy: -76.221882 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -17.924 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: 303 Temperature: 1.350000 Total energy: -174.440170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.440170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.312433 (E_RNA) where: Base-Base interactions energy: -121.547 where: short stacking energy: -53.372 Base-Backbone interact. energy: 1.009 local terms energy: -61.774830 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. 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: -319.698243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.698243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.856205 (E_RNA) where: Base-Base interactions energy: -225.795 where: short stacking energy: -91.334 Base-Backbone interact. energy: -1.008 local terms energy: -93.053083 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -24.700 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: 5 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -300.654845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.654845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.702686 (E_RNA) where: Base-Base interactions energy: -217.564 where: short stacking energy: -81.444 Base-Backbone interact. energy: -1.110 local terms energy: -82.028470 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -18.608 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: 304 Temperature: 1.028571 Total energy: -321.272958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.272958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.305350 (E_RNA) where: Base-Base interactions energy: -233.287 where: short stacking energy: -88.042 Base-Backbone interact. energy: -0.841 local terms energy: -87.176566 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -23.187 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: 3 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -304.376563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.376563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.797729 (E_RNA) where: Base-Base interactions energy: -212.526 where: short stacking energy: -83.655 Base-Backbone interact. energy: 0.710 local terms energy: -92.980830 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -300.587325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.587325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.648891 (E_RNA) where: Base-Base interactions energy: -220.790 where: short stacking energy: -87.020 Base-Backbone interact. energy: -0.679 local terms energy: -79.179442 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -21.566 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: 8 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -267.255929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.255929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.511861 (E_RNA) where: Base-Base interactions energy: -199.033 where: short stacking energy: -67.850 Base-Backbone interact. energy: -0.700 local terms energy: -67.778787 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -12.129 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: 4 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -285.137557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.137557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.407049 (E_RNA) where: Base-Base interactions energy: -209.877 where: short stacking energy: -84.056 Base-Backbone interact. energy: -0.480 local terms energy: -75.049889 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -7.353 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -19.032 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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -194.957706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.957706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.383026 (E_RNA) where: Base-Base interactions energy: -137.443 where: short stacking energy: -55.204 Base-Backbone interact. energy: -2.605 local terms energy: -56.335204 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -0.602 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -330.948932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.948932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.044217 (E_RNA) where: Base-Base interactions energy: -235.370 where: short stacking energy: -91.349 Base-Backbone interact. energy: -0.765 local terms energy: -94.909798 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -25.289 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: 7 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -328.345887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.345887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.532824 (E_RNA) where: Base-Base interactions energy: -232.927 where: short stacking energy: -90.558 Base-Backbone interact. energy: -0.272 local terms energy: -95.333583 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -23.777 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: 5 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -304.830151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.830151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.070371 (E_RNA) where: Base-Base interactions energy: -223.189 where: short stacking energy: -86.436 Base-Backbone interact. energy: -1.244 local terms energy: -80.637087 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -314.332418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.332418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.392131 (E_RNA) where: Base-Base interactions energy: -213.619 where: short stacking energy: -86.301 Base-Backbone interact. energy: -0.265 local terms energy: -100.508559 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -23.863 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: 6 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -287.890639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.890639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.133571 (E_RNA) where: Base-Base interactions energy: -201.807 where: short stacking energy: -72.200 Base-Backbone interact. energy: 1.452 local terms energy: -87.778562 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -16.373 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: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -289.737767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.737767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.809116 (E_RNA) where: Base-Base interactions energy: -215.992 where: short stacking energy: -79.859 Base-Backbone interact. energy: -0.349 local terms energy: -73.467796 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -17.762 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: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -277.862071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.862071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.237863 (E_RNA) where: Base-Base interactions energy: -200.840 where: short stacking energy: -73.046 Base-Backbone interact. energy: -1.020 local terms energy: -76.377841 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: -21.267 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: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -206.588225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.588225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.991960 (E_RNA) where: Base-Base interactions energy: -136.579 where: short stacking energy: -56.673 Base-Backbone interact. energy: 0.216 local terms energy: -72.628576 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -8.742 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -324.897984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.897984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.898736 (E_RNA) where: Base-Base interactions energy: -229.064 where: short stacking energy: -88.534 Base-Backbone interact. energy: -1.036 local terms energy: -94.798923 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -19.536 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: 1 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -321.331802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.331802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.613227 (E_RNA) where: Base-Base interactions energy: -233.592 where: short stacking energy: -85.007 Base-Backbone interact. energy: -0.544 local terms energy: -87.476936 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -21.884 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: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -320.000758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.000758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.252404 (E_RNA) where: Base-Base interactions energy: -222.854 where: short stacking energy: -89.529 Base-Backbone interact. energy: -0.309 local terms energy: -97.089629 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -25.245 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: 5 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -312.259292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.259292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.352976 (E_RNA) where: Base-Base interactions energy: -222.203 where: short stacking energy: -89.122 Base-Backbone interact. energy: -0.469 local terms energy: -89.681093 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -23.413 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: 6 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -297.703803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.703803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.746246 (E_RNA) where: Base-Base interactions energy: -216.691 where: short stacking energy: -74.467 Base-Backbone interact. energy: 1.356 local terms energy: -82.410720 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -294.513338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.513338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.598089 (E_RNA) where: Base-Base interactions energy: -213.077 where: short stacking energy: -77.490 Base-Backbone interact. energy: -0.350 local terms energy: -81.171336 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -302.837328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.837328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.899445 (E_RNA) where: Base-Base interactions energy: -225.232 where: short stacking energy: -84.607 Base-Backbone interact. energy: 0.182 local terms energy: -77.849260 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -214.667546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.667546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.376766 (E_RNA) where: Base-Base interactions energy: -141.023 where: short stacking energy: -53.763 Base-Backbone interact. energy: 0.220 local terms energy: -79.574136 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 5.709 (S_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: 307 Temperature: 0.900000 Total energy: -326.304449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.304449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.446331 (E_RNA) where: Base-Base interactions energy: -239.052 where: short stacking energy: -90.100 Base-Backbone interact. energy: -0.277 local terms energy: -87.117247 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -22.288 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: 1 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -307.517982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.517982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.693822 (E_RNA) where: Base-Base interactions energy: -223.169 where: short stacking energy: -82.805 Base-Backbone interact. energy: -0.764 local terms energy: -83.760267 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -20.381 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: 3 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -331.704876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.704876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.823708 (E_RNA) where: Base-Base interactions energy: -239.642 where: short stacking energy: -96.024 Base-Backbone interact. energy: 0.518 local terms energy: -92.699488 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -24.206 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: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -312.932626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.932626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.959961 (E_RNA) where: Base-Base interactions energy: -236.082 where: short stacking energy: -86.074 Base-Backbone interact. energy: 0.431 local terms energy: -77.309921 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -20.872 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: 5 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -302.663376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.663376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.927425 (E_RNA) where: Base-Base interactions energy: -216.078 where: short stacking energy: -84.538 Base-Backbone interact. energy: 0.155 local terms energy: -87.003933 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -300.293871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.293871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.355679 (E_RNA) where: Base-Base interactions energy: -225.278 where: short stacking energy: -83.964 Base-Backbone interact. energy: -0.360 local terms energy: -74.717418 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -287.429434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.429434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.529128 (E_RNA) where: Base-Base interactions energy: -218.086 where: short stacking energy: -78.626 Base-Backbone interact. energy: -0.257 local terms energy: -69.186583 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -20.241 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: 307 Temperature: 1.350000 Total energy: -180.161539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.161539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.543988 (E_RNA) where: Base-Base interactions energy: -123.128 where: short stacking energy: -43.563 Base-Backbone interact. energy: -0.633 local terms energy: -63.783414 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -326.666259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.666259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.674507 (E_RNA) where: Base-Base interactions energy: -237.640 where: short stacking energy: -94.235 Base-Backbone interact. energy: -0.550 local terms energy: -88.484066 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -23.696 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: 7 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -317.062116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.062116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.112294 (E_RNA) where: Base-Base interactions energy: -232.614 where: short stacking energy: -86.744 Base-Backbone interact. energy: -0.922 local terms energy: -83.576684 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -17.861 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: 308 Temperature: 1.028571 Total energy: -318.721433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.721433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.522700 (E_RNA) where: Base-Base interactions energy: -225.268 where: short stacking energy: -89.004 Base-Backbone interact. energy: -0.262 local terms energy: -93.992389 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -311.800929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.800929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.996006 (E_RNA) where: Base-Base interactions energy: -217.098 where: short stacking energy: -88.278 Base-Backbone interact. energy: -1.020 local terms energy: -93.878129 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -22.498 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: 5 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -298.075285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.075285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.276234 (E_RNA) where: Base-Base interactions energy: -206.370 where: short stacking energy: -81.155 Base-Backbone interact. energy: -0.177 local terms energy: -91.729472 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -296.829272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.829272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.897074 (E_RNA) where: Base-Base interactions energy: -211.830 where: short stacking energy: -82.642 Base-Backbone interact. energy: -0.252 local terms energy: -84.815181 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -283.124549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.124549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.254825 (E_RNA) where: Base-Base interactions energy: -201.876 where: short stacking energy: -75.925 Base-Backbone interact. energy: -0.249 local terms energy: -81.129500 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -194.671910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.671910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.561360 (E_RNA) where: Base-Base interactions energy: -134.748 where: short stacking energy: -51.698 Base-Backbone interact. energy: -0.268 local terms energy: -66.545624 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -339.976988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.976988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.075507 (E_RNA) where: Base-Base interactions energy: -241.453 where: short stacking energy: -101.413 Base-Backbone interact. energy: -0.730 local terms energy: -97.892382 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -325.907744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.907744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.968358 (E_RNA) where: Base-Base interactions energy: -241.880 where: short stacking energy: -94.615 Base-Backbone interact. energy: -0.084 local terms energy: -84.004325 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -22.651 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: 3 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -315.160678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.160678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.247023 (E_RNA) where: Base-Base interactions energy: -222.617 where: short stacking energy: -81.737 Base-Backbone interact. energy: 0.200 local terms energy: -92.830805 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -20.075 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: 6 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -303.037631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.037631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.087636 (E_RNA) where: Base-Base interactions energy: -216.527 where: short stacking energy: -85.983 Base-Backbone interact. energy: 0.723 local terms energy: -87.283253 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -24.262 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: 5 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -293.729721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.729721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.860497 (E_RNA) where: Base-Base interactions energy: -209.308 where: short stacking energy: -77.010 Base-Backbone interact. energy: -0.542 local terms energy: -84.010747 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -18.359 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: 8 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -303.084317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.084317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.207665 (E_RNA) where: Base-Base interactions energy: -221.567 where: short stacking energy: -88.486 Base-Backbone interact. energy: -1.071 local terms energy: -80.569736 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -20.540 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: 4 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -260.928318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.928318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.266225 (E_RNA) where: Base-Base interactions energy: -187.289 where: short stacking energy: -69.979 Base-Backbone interact. energy: -0.810 local terms energy: -73.167456 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -17.433 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: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -198.537511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.537511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.623016 (E_RNA) where: Base-Base interactions energy: -141.601 where: short stacking energy: -57.884 Base-Backbone interact. energy: 0.490 local terms energy: -66.511914 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -8.587 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: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -327.298037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.298037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.383129 (E_RNA) where: Base-Base interactions energy: -232.363 where: short stacking energy: -83.244 Base-Backbone interact. energy: -1.081 local terms energy: -93.939217 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -21.198 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: 1 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -327.442355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.442355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.509830 (E_RNA) where: Base-Base interactions energy: -227.617 where: short stacking energy: -102.430 Base-Backbone interact. energy: -0.560 local terms energy: -99.332772 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -26.361 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: 3 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -320.053891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.053891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.137272 (E_RNA) where: Base-Base interactions energy: -230.585 where: short stacking energy: -90.796 Base-Backbone interact. energy: -1.068 local terms energy: -88.483907 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -19.127 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: 6 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -311.700356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.700356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.700356 (E_RNA) where: Base-Base interactions energy: -215.889 where: short stacking energy: -84.727 Base-Backbone interact. energy: -0.490 local terms energy: -95.321334 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -318.767289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.767289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.058237 (E_RNA) where: Base-Base interactions energy: -238.440 where: short stacking energy: -98.765 Base-Backbone interact. energy: -0.355 local terms energy: -80.262723 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -21.282 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: 5 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -302.802100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.802100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.027410 (E_RNA) where: Base-Base interactions energy: -218.387 where: short stacking energy: -85.727 Base-Backbone interact. energy: -0.343 local terms energy: -84.297571 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -20.679 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: 4 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -272.612027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.612027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.248256 (E_RNA) where: Base-Base interactions energy: -188.628 where: short stacking energy: -70.016 Base-Backbone interact. energy: -0.797 local terms energy: -83.823281 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -213.045400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.045400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.360571 (E_RNA) where: Base-Base interactions energy: -149.671 where: short stacking energy: -68.210 Base-Backbone interact. energy: 0.354 local terms energy: -68.043696 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -7.332 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 4.315 (S_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: 311 Temperature: 0.900000 Total energy: -333.563717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.563717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.576605 (E_RNA) where: Base-Base interactions energy: -242.614 where: short stacking energy: -92.729 Base-Backbone interact. energy: -0.521 local terms energy: -90.441093 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -330.480379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.480379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.524041 (E_RNA) where: Base-Base interactions energy: -229.920 where: short stacking energy: -95.146 Base-Backbone interact. energy: -1.075 local terms energy: -99.529378 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -313.627244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.627244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.369973 (E_RNA) where: Base-Base interactions energy: -219.670 where: short stacking energy: -92.938 Base-Backbone interact. energy: -1.037 local terms energy: -93.663291 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -328.025200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.025200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.109262 (E_RNA) where: Base-Base interactions energy: -231.573 where: short stacking energy: -95.049 Base-Backbone interact. energy: -0.463 local terms energy: -96.073974 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -22.861 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: 6 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -299.437069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.437069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.612495 (E_RNA) where: Base-Base interactions energy: -211.481 where: short stacking energy: -90.208 Base-Backbone interact. energy: -0.849 local terms energy: -87.282495 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -23.017 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: 5 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -315.267321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.267321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.460380 (E_RNA) where: Base-Base interactions energy: -224.626 where: short stacking energy: -86.482 Base-Backbone interact. energy: 1.337 local terms energy: -92.171487 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -22.749 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: 4 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -251.628839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.628839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.726598 (E_RNA) where: Base-Base interactions energy: -190.058 where: short stacking energy: -70.318 Base-Backbone interact. energy: -1.286 local terms energy: -60.383255 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -7.050 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -15.792 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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -183.205730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.205730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.916257 (E_RNA) where: Base-Base interactions energy: -123.527 where: short stacking energy: -44.652 Base-Backbone interact. energy: -0.018 local terms energy: -68.371620 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 8.711 (S_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: 312 Temperature: 0.900000 Total energy: -328.659826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.659826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.744799 (E_RNA) where: Base-Base interactions energy: -234.333 where: short stacking energy: -96.478 Base-Backbone interact. energy: -0.314 local terms energy: -94.097276 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -25.181 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: 7 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -322.311210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.311210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.377434 (E_RNA) where: Base-Base interactions energy: -229.351 where: short stacking energy: -83.762 Base-Backbone interact. energy: 0.710 local terms energy: -93.736999 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -19.070 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: 312 Temperature: 1.028571 Total energy: -313.494728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.494728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.566743 (E_RNA) where: Base-Base interactions energy: -224.508 where: short stacking energy: -82.115 Base-Backbone interact. energy: 0.799 local terms energy: -89.857791 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -23.142 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: 1 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -303.920462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.920462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.101355 (E_RNA) where: Base-Base interactions energy: -222.339 where: short stacking energy: -85.492 Base-Backbone interact. energy: -0.128 local terms energy: -81.633735 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -22.365 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: 5 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -301.513143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.513143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.738877 (E_RNA) where: Base-Base interactions energy: -214.330 where: short stacking energy: -77.016 Base-Backbone interact. energy: -0.468 local terms energy: -86.941375 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -288.816760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.816760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.282861 (E_RNA) where: Base-Base interactions energy: -198.590 where: short stacking energy: -81.956 Base-Backbone interact. energy: -0.509 local terms energy: -90.183950 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -268.401466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.401466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.718610 (E_RNA) where: Base-Base interactions energy: -186.523 where: short stacking energy: -64.783 Base-Backbone interact. energy: -0.288 local terms energy: -81.907608 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -188.461990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.461990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.352305 (E_RNA) where: Base-Base interactions energy: -119.880 where: short stacking energy: -50.147 Base-Backbone interact. energy: -0.439 local terms energy: -73.033547 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -11.103 Dist. restrs. and SS energy: 4.890 (S_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: 313 Temperature: 0.900000 Total energy: -337.759056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.759056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.863230 (E_RNA) where: Base-Base interactions energy: -240.289 where: short stacking energy: -103.741 Base-Backbone interact. energy: -1.131 local terms energy: -96.442362 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -27.445 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: 8 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -329.273972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.273972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.276050 (E_RNA) where: Base-Base interactions energy: -243.940 where: short stacking energy: -89.425 Base-Backbone interact. energy: -1.126 local terms energy: -84.210083 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -23.492 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: 7 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -313.034901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.034901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.418793 (E_RNA) where: Base-Base interactions energy: -231.993 where: short stacking energy: -87.829 Base-Backbone interact. energy: 1.057 local terms energy: -82.482327 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -19.600 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: 1 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -302.547681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.547681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.731207 (E_RNA) where: Base-Base interactions energy: -213.467 where: short stacking energy: -85.394 Base-Backbone interact. energy: -1.066 local terms energy: -88.198059 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -23.037 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: 5 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -286.267146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.267146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.563440 (E_RNA) where: Base-Base interactions energy: -199.292 where: short stacking energy: -67.624 Base-Backbone interact. energy: -0.823 local terms energy: -86.448694 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -18.049 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: 6 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -305.758808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.758808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.805663 (E_RNA) where: Base-Base interactions energy: -223.745 where: short stacking energy: -86.222 Base-Backbone interact. energy: -0.942 local terms energy: -81.118615 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -23.273 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: 4 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -274.512489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.512489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.584469 (E_RNA) where: Base-Base interactions energy: -196.091 where: short stacking energy: -66.195 Base-Backbone interact. energy: -0.752 local terms energy: -77.740801 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -180.120192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.120192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.023962 (E_RNA) where: Base-Base interactions energy: -132.130 where: short stacking energy: -39.967 Base-Backbone interact. energy: -1.242 local terms energy: -53.652267 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -1.115 Dist. restrs. and SS energy: 6.904 (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: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -327.036661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.036661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.406237 (E_RNA) where: Base-Base interactions energy: -239.558 where: short stacking energy: -95.819 Base-Backbone interact. energy: -0.471 local terms energy: -87.377583 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -332.164483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.164483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.254287 (E_RNA) where: Base-Base interactions energy: -235.139 where: short stacking energy: -100.284 Base-Backbone interact. energy: -0.934 local terms energy: -96.181249 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -26.276 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: 1 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -316.419986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.419986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.455937 (E_RNA) where: Base-Base interactions energy: -227.617 where: short stacking energy: -86.825 Base-Backbone interact. energy: -0.460 local terms energy: -88.378585 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -24.384 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: 314 Temperature: 1.092857 Total energy: -315.338261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.338261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.388813 (E_RNA) where: Base-Base interactions energy: -232.971 where: short stacking energy: -85.969 Base-Backbone interact. energy: 0.790 local terms energy: -83.207965 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -297.806971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.806971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.928442 (E_RNA) where: Base-Base interactions energy: -211.968 where: short stacking energy: -86.284 Base-Backbone interact. energy: -1.179 local terms energy: -84.781149 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -22.300 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: 5 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -302.704146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.704146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.704146 (E_RNA) where: Base-Base interactions energy: -218.353 where: short stacking energy: -84.296 Base-Backbone interact. energy: -0.634 local terms energy: -83.716951 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -279.999572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.999572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.095912 (E_RNA) where: Base-Base interactions energy: -210.000 where: short stacking energy: -81.077 Base-Backbone interact. energy: -0.792 local terms energy: -69.304517 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -18.427 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: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -194.265268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.265268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.589141 (E_RNA) where: Base-Base interactions energy: -145.087 where: short stacking energy: -44.949 Base-Backbone interact. energy: 0.477 local terms energy: -54.980010 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -7.737 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 5.324 (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: 315 Temperature: 0.900000 Total energy: -331.082369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.082369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.250162 (E_RNA) where: Base-Base interactions energy: -235.799 where: short stacking energy: -89.016 Base-Backbone interact. energy: -0.137 local terms energy: -95.313927 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -23.222 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: 315 Temperature: 0.964286 Total energy: -338.621973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.621973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.758047 (E_RNA) where: Base-Base interactions energy: -233.386 where: short stacking energy: -95.679 Base-Backbone interact. energy: -0.221 local terms energy: -105.150368 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -25.330 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: 3 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -319.979602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.979602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.198772 (E_RNA) where: Base-Base interactions energy: -225.107 where: short stacking energy: -92.387 Base-Backbone interact. energy: -0.538 local terms energy: -94.553094 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -24.163 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: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -298.124043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.124043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.270354 (E_RNA) where: Base-Base interactions energy: -213.986 where: short stacking energy: -81.070 Base-Backbone interact. energy: -0.341 local terms energy: -83.943293 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -19.504 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: 315 Temperature: 1.157143 Total energy: -310.096180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.096180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.273122 (E_RNA) where: Base-Base interactions energy: -216.710 where: short stacking energy: -87.684 Base-Backbone interact. energy: -0.747 local terms energy: -92.816122 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -19.633 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: 315 Temperature: 1.221429 Total energy: -287.210049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.210049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.226015 (E_RNA) where: Base-Base interactions energy: -205.940 where: short stacking energy: -72.048 Base-Backbone interact. energy: -0.445 local terms energy: -80.841498 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -17.088 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: 4 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -278.707567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.707567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.749485 (E_RNA) where: Base-Base interactions energy: -198.355 where: short stacking energy: -65.120 Base-Backbone interact. energy: -1.445 local terms energy: -78.949943 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -17.951 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: 315 Temperature: 1.350000 Total energy: -185.718423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.718423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.190381 (E_RNA) where: Base-Base interactions energy: -127.829 where: short stacking energy: -54.922 Base-Backbone interact. energy: 1.166 local terms energy: -60.527952 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -333.908536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.908536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.143903 (E_RNA) where: Base-Base interactions energy: -242.187 where: short stacking energy: -94.939 Base-Backbone interact. energy: -0.878 local terms energy: -91.079205 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -24.105 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: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -335.039933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.039933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.069313 (E_RNA) where: Base-Base interactions energy: -239.712 where: short stacking energy: -98.896 Base-Backbone interact. energy: -1.515 local terms energy: -93.842193 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -25.984 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: 6 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -317.120115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.120115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.211599 (E_RNA) where: Base-Base interactions energy: -221.626 where: short stacking energy: -88.533 Base-Backbone interact. energy: 0.646 local terms energy: -96.231863 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -23.323 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: 3 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -311.581658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.581658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.613404 (E_RNA) where: Base-Base interactions energy: -227.754 where: short stacking energy: -80.009 Base-Backbone interact. energy: -0.769 local terms energy: -83.090712 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -20.944 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: 7 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -301.021021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.021021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.031114 (E_RNA) where: Base-Base interactions energy: -220.489 where: short stacking energy: -82.306 Base-Backbone interact. energy: 1.768 local terms energy: -82.309651 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -20.492 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: 316 Temperature: 1.221429 Total energy: -271.423374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.423374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.483976 (E_RNA) where: Base-Base interactions energy: -190.370 where: short stacking energy: -67.549 Base-Backbone interact. energy: -0.660 local terms energy: -80.454119 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -15.674 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: 4 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -283.920526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.920526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.062312 (E_RNA) where: Base-Base interactions energy: -200.171 where: short stacking energy: -69.967 Base-Backbone interact. energy: -0.598 local terms energy: -83.293623 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -18.133 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -190.784077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.784077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.939891 (E_RNA) where: Base-Base interactions energy: -130.482 where: short stacking energy: -48.256 Base-Backbone interact. energy: 0.916 local terms energy: -64.373073 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -7.935 Dist. restrs. and SS energy: 3.156 (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: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -342.416576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.416576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.543031 (E_RNA) where: Base-Base interactions energy: -248.383 where: short stacking energy: -102.653 Base-Backbone interact. energy: -0.071 local terms energy: -94.088922 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -328.508311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.508311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.543452 (E_RNA) where: Base-Base interactions energy: -229.686 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.590 local terms energy: -98.267964 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -23.557 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: 1 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -331.779384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.779384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.022160 (E_RNA) where: Base-Base interactions energy: -230.100 where: short stacking energy: -96.764 Base-Backbone interact. energy: -0.488 local terms energy: -101.433701 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -26.355 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: 7 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -304.907360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.907360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.998614 (E_RNA) where: Base-Base interactions energy: -212.058 where: short stacking energy: -76.984 Base-Backbone interact. energy: -0.631 local terms energy: -92.309087 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -22.876 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: 317 Temperature: 1.157143 Total energy: -291.057260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.057260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.432529 (E_RNA) where: Base-Base interactions energy: -204.416 where: short stacking energy: -84.177 Base-Backbone interact. energy: -0.934 local terms energy: -86.082820 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -23.655 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: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -291.537672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.537672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.720843 (E_RNA) where: Base-Base interactions energy: -206.533 where: short stacking energy: -77.770 Base-Backbone interact. energy: -0.516 local terms energy: -84.671398 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -20.530 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: 5 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -278.667304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.667304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.787684 (E_RNA) where: Base-Base interactions energy: -199.576 where: short stacking energy: -67.136 Base-Backbone interact. energy: -0.953 local terms energy: -78.258582 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -212.488485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.488485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.683536 (E_RNA) where: Base-Base interactions energy: -135.166 where: short stacking energy: -51.059 Base-Backbone interact. energy: -0.017 local terms energy: -78.500527 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -11.421 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: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -331.781055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.781055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.910161 (E_RNA) where: Base-Base interactions energy: -228.491 where: short stacking energy: -89.238 Base-Backbone interact. energy: -0.840 local terms energy: -102.578958 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -23.205 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: 8 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -342.223881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.223881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.223881 (E_RNA) where: Base-Base interactions energy: -242.086 where: short stacking energy: -100.073 Base-Backbone interact. energy: -0.456 local terms energy: -99.682139 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -310.869536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.869536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.987564 (E_RNA) where: Base-Base interactions energy: -223.672 where: short stacking energy: -83.288 Base-Backbone interact. energy: -0.399 local terms energy: -86.916449 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -20.046 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: 318 Temperature: 1.092857 Total energy: -331.562208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.562208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.600012 (E_RNA) where: Base-Base interactions energy: -238.984 where: short stacking energy: -94.687 Base-Backbone interact. energy: 0.423 local terms energy: -93.039025 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -302.277721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.277721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.504691 (E_RNA) where: Base-Base interactions energy: -210.657 where: short stacking energy: -86.522 Base-Backbone interact. energy: -0.728 local terms energy: -91.120107 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -24.449 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: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -289.342799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.342799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.414636 (E_RNA) where: Base-Base interactions energy: -209.817 where: short stacking energy: -77.107 Base-Backbone interact. energy: -0.920 local terms energy: -78.677962 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -18.794 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: 318 Temperature: 1.285714 Total energy: -246.399603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.399603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.748701 (E_RNA) where: Base-Base interactions energy: -175.029 where: short stacking energy: -62.481 Base-Backbone interact. energy: -0.949 local terms energy: -70.770688 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -17.209 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: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -292.052164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.052164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.091391 (E_RNA) where: Base-Base interactions energy: -211.568 where: short stacking energy: -78.394 Base-Backbone interact. energy: -0.633 local terms energy: -79.890490 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -18.409 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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -331.977022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.977022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.249222 (E_RNA) where: Base-Base interactions energy: -231.953 where: short stacking energy: -88.029 Base-Backbone interact. energy: -0.319 local terms energy: -99.976774 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -24.580 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: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -339.568391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.568391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.742221 (E_RNA) where: Base-Base interactions energy: -248.457 where: short stacking energy: -99.327 Base-Backbone interact. energy: -0.191 local terms energy: -91.094422 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -22.472 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: 319 Temperature: 1.028571 Total energy: -308.197206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.197206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.299719 (E_RNA) where: Base-Base interactions energy: -212.847 where: short stacking energy: -82.342 Base-Backbone interact. energy: -0.784 local terms energy: -94.669608 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -314.312324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.312324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.743374 (E_RNA) where: Base-Base interactions energy: -218.321 where: short stacking energy: -96.391 Base-Backbone interact. energy: -0.350 local terms energy: -96.072136 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -26.022 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: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -313.457168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.457168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.541632 (E_RNA) where: Base-Base interactions energy: -237.014 where: short stacking energy: -99.581 Base-Backbone interact. energy: -0.520 local terms energy: -76.007912 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -22.370 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: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -304.031892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.031892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.183175 (E_RNA) where: Base-Base interactions energy: -219.663 where: short stacking energy: -82.991 Base-Backbone interact. energy: -0.768 local terms energy: -83.751984 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -23.533 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: 319 Temperature: 1.285714 Total energy: -265.449867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.449867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.762494 (E_RNA) where: Base-Base interactions energy: -181.055 where: short stacking energy: -73.158 Base-Backbone interact. energy: 0.405 local terms energy: -85.112498 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -284.559489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.559489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.032440 (E_RNA) where: Base-Base interactions energy: -211.882 where: short stacking energy: -81.089 Base-Backbone interact. energy: 1.822 local terms energy: -74.972089 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -344.912740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.912740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.951854 (E_RNA) where: Base-Base interactions energy: -242.585 where: short stacking energy: -94.414 Base-Backbone interact. energy: -0.265 local terms energy: -102.101293 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -26.750 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: 6 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -328.641441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.641441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.886957 (E_RNA) where: Base-Base interactions energy: -238.612 where: short stacking energy: -93.244 Base-Backbone interact. energy: -0.119 local terms energy: -90.156224 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -23.545 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: 4 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -323.073690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.073690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.205858 (E_RNA) where: Base-Base interactions energy: -226.719 where: short stacking energy: -91.582 Base-Backbone interact. energy: -1.203 local terms energy: -95.283597 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -300.504916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.504916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.880943 (E_RNA) where: Base-Base interactions energy: -209.898 where: short stacking energy: -81.727 Base-Backbone interact. energy: -0.401 local terms energy: -90.581773 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -21.268 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: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -315.599686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.599686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.841579 (E_RNA) where: Base-Base interactions energy: -222.466 where: short stacking energy: -83.065 Base-Backbone interact. energy: -0.700 local terms energy: -92.675352 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -302.838147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.838147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.896496 (E_RNA) where: Base-Base interactions energy: -223.052 where: short stacking energy: -86.794 Base-Backbone interact. energy: -0.415 local terms energy: -79.429127 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -25.602 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: 5 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -275.102781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.102781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.274618 (E_RNA) where: Base-Base interactions energy: -200.353 where: short stacking energy: -83.269 Base-Backbone interact. energy: 1.846 local terms energy: -76.767991 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -241.120069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.120069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.269498 (E_RNA) where: Base-Base interactions energy: -168.340 where: short stacking energy: -57.304 Base-Backbone interact. energy: -0.019 local terms energy: -72.910301 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -15.151 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -342.025386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.025386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.027995 (E_RNA) where: Base-Base interactions energy: -250.129 where: short stacking energy: -95.600 Base-Backbone interact. energy: -0.595 local terms energy: -91.303914 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -23.484 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: 6 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -326.806299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.806299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.863868 (E_RNA) where: Base-Base interactions energy: -230.426 where: short stacking energy: -86.746 Base-Backbone interact. energy: -0.069 local terms energy: -96.369188 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -24.396 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: 4 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -312.417729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.417729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.417729 (E_RNA) where: Base-Base interactions energy: -223.474 where: short stacking energy: -87.282 Base-Backbone interact. energy: -0.309 local terms energy: -88.634022 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -21.698 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: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -303.346866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.346866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.417370 (E_RNA) where: Base-Base interactions energy: -218.010 where: short stacking energy: -85.899 Base-Backbone interact. energy: -0.515 local terms energy: -84.892490 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -22.308 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: 7 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -294.904387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.904387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.905728 (E_RNA) where: Base-Base interactions energy: -213.737 where: short stacking energy: -89.635 Base-Backbone interact. energy: -0.631 local terms energy: -80.536844 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -21.053 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: 5 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -284.259756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.259756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.378163 (E_RNA) where: Base-Base interactions energy: -206.788 where: short stacking energy: -80.620 Base-Backbone interact. energy: -0.631 local terms energy: -76.959513 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -21.019 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: 1 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -279.185514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.185514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.553259 (E_RNA) where: Base-Base interactions energy: -207.751 where: short stacking energy: -82.581 Base-Backbone interact. energy: -0.270 local terms energy: -71.532304 where: bonds (distance) C4'-P energy: -9.335 bonds (distance) P-C4' energy: -11.506 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -21.796 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -236.144268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.144268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.178043 (E_RNA) where: Base-Base interactions energy: -168.134 where: short stacking energy: -65.530 Base-Backbone interact. energy: 0.196 local terms energy: -68.239825 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -11.567 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: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -334.245465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.245465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.245465 (E_RNA) where: Base-Base interactions energy: -233.958 where: short stacking energy: -94.509 Base-Backbone interact. energy: -1.313 local terms energy: -98.974220 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -318.583068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.583068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.665772 (E_RNA) where: Base-Base interactions energy: -226.079 where: short stacking energy: -88.008 Base-Backbone interact. energy: -0.030 local terms energy: -92.557316 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -20.032 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: 322 Temperature: 1.028571 Total energy: -308.841418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.841418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.985309 (E_RNA) where: Base-Base interactions energy: -221.240 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.338 local terms energy: -87.407241 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -22.061 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: 3 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -317.068499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.068499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.068499 (E_RNA) where: Base-Base interactions energy: -226.222 where: short stacking energy: -84.332 Base-Backbone interact. energy: -0.287 local terms energy: -90.558814 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -286.482451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.482451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.609943 (E_RNA) where: Base-Base interactions energy: -207.063 where: short stacking energy: -72.029 Base-Backbone interact. energy: -0.264 local terms energy: -79.282897 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -13.498 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: 322 Temperature: 1.221429 Total energy: -302.373957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.373957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.521493 (E_RNA) where: Base-Base interactions energy: -216.034 where: short stacking energy: -88.388 Base-Backbone interact. energy: -0.825 local terms energy: -85.663051 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -18.747 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: 2 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -235.142012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.142012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.385827 (E_RNA) where: Base-Base interactions energy: -168.547 where: short stacking energy: -61.054 Base-Backbone interact. energy: -0.641 local terms energy: -66.197255 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -12.255 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: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -282.659953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.659953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.889272 (E_RNA) where: Base-Base interactions energy: -208.572 where: short stacking energy: -81.307 Base-Backbone interact. energy: -0.396 local terms energy: -73.921211 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -19.527 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: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -340.463241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.463241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.501341 (E_RNA) where: Base-Base interactions energy: -240.590 where: short stacking energy: -98.336 Base-Backbone interact. energy: -0.404 local terms energy: -99.508103 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -26.037 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: 4 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -329.499654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.499654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.726891 (E_RNA) where: Base-Base interactions energy: -229.533 where: short stacking energy: -95.070 Base-Backbone interact. energy: -0.763 local terms energy: -99.430613 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -23.599 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: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -306.700310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.700310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.785489 (E_RNA) where: Base-Base interactions energy: -222.657 where: short stacking energy: -86.102 Base-Backbone interact. energy: -1.158 local terms energy: -82.970408 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -304.713918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.713918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.745978 (E_RNA) where: Base-Base interactions energy: -217.935 where: short stacking energy: -78.676 Base-Backbone interact. energy: -0.913 local terms energy: -85.897862 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -20.284 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: 3 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -297.897784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.897784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.010366 (E_RNA) where: Base-Base interactions energy: -208.902 where: short stacking energy: -86.345 Base-Backbone interact. energy: -0.365 local terms energy: -88.742552 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -23.054 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: 7 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -298.600513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.600513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.713031 (E_RNA) where: Base-Base interactions energy: -217.207 where: short stacking energy: -80.863 Base-Backbone interact. energy: 2.340 local terms energy: -83.845741 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -20.977 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: 323 Temperature: 1.285714 Total energy: -232.640649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.640649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.849318 (E_RNA) where: Base-Base interactions energy: -163.379 where: short stacking energy: -60.415 Base-Backbone interact. energy: -0.044 local terms energy: -69.425958 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -8.932 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -286.505806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.505806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.621857 (E_RNA) where: Base-Base interactions energy: -213.007 where: short stacking energy: -82.138 Base-Backbone interact. energy: 0.775 local terms energy: -74.390061 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -343.348117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.348117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.358884 (E_RNA) where: Base-Base interactions energy: -250.551 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.688 local terms energy: -92.119433 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -319.571042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.571042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.714224 (E_RNA) where: Base-Base interactions energy: -225.551 where: short stacking energy: -83.625 Base-Backbone interact. energy: -0.478 local terms energy: -93.685120 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -320.380084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.380084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457755 (E_RNA) where: Base-Base interactions energy: -220.770 where: short stacking energy: -86.416 Base-Backbone interact. energy: -0.684 local terms energy: -99.004164 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -23.309 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -309.716584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.716584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.812237 (E_RNA) where: Base-Base interactions energy: -219.985 where: short stacking energy: -85.861 Base-Backbone interact. energy: -0.483 local terms energy: -89.344165 where: bonds (distance) C4'-P energy: -10.615 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -20.864 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: 7 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -300.242294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.242294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.493159 (E_RNA) where: Base-Base interactions energy: -214.440 where: short stacking energy: -79.810 Base-Backbone interact. energy: 0.315 local terms energy: -86.368551 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -291.522797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.522797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.909815 (E_RNA) where: Base-Base interactions energy: -206.222 where: short stacking energy: -78.820 Base-Backbone interact. energy: -0.484 local terms energy: -85.203390 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -21.918 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: 1 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -276.242008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.242008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.551943 (E_RNA) where: Base-Base interactions energy: -197.088 where: short stacking energy: -76.427 Base-Backbone interact. energy: -0.541 local terms energy: -78.922618 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -16.259 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: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -235.711108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.711108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.753172 (E_RNA) where: Base-Base interactions energy: -158.376 where: short stacking energy: -54.754 Base-Backbone interact. energy: -0.568 local terms energy: -76.809641 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -10.420 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: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -343.289490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.289490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.304633 (E_RNA) where: Base-Base interactions energy: -244.441 where: short stacking energy: -94.251 Base-Backbone interact. energy: -0.378 local terms energy: -98.485671 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -22.993 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: 5 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -319.702854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.702854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.756748 (E_RNA) where: Base-Base interactions energy: -222.499 where: short stacking energy: -83.925 Base-Backbone interact. energy: -0.761 local terms energy: -96.495849 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -22.764 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: 4 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -310.749898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.749898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.996501 (E_RNA) where: Base-Base interactions energy: -218.386 where: short stacking energy: -86.699 Base-Backbone interact. energy: -0.590 local terms energy: -92.020776 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -311.756458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.756458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.774510 (E_RNA) where: Base-Base interactions energy: -231.643 where: short stacking energy: -94.591 Base-Backbone interact. energy: -0.790 local terms energy: -79.341029 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -24.659 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: 7 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -306.879631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.879631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.258397 (E_RNA) where: Base-Base interactions energy: -222.973 where: short stacking energy: -85.318 Base-Backbone interact. energy: -0.183 local terms energy: -84.103018 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -284.986045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.986045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.321557 (E_RNA) where: Base-Base interactions energy: -205.064 where: short stacking energy: -75.649 Base-Backbone interact. energy: -1.009 local terms energy: -79.248499 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -285.869696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.869696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.929069 (E_RNA) where: Base-Base interactions energy: -209.545 where: short stacking energy: -75.064 Base-Backbone interact. energy: -0.279 local terms energy: -76.104644 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -20.030 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: 325 Temperature: 1.350000 Total energy: -217.963448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.963448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.303316 (E_RNA) where: Base-Base interactions energy: -145.887 where: short stacking energy: -56.357 Base-Backbone interact. energy: 1.408 local terms energy: -73.825165 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -9.721 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: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -322.883806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.883806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.949768 (E_RNA) where: Base-Base interactions energy: -227.872 where: short stacking energy: -89.242 Base-Backbone interact. energy: -0.692 local terms energy: -94.385816 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -21.852 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: 326 Temperature: 0.964286 Total energy: -334.600516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.600516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.638418 (E_RNA) where: Base-Base interactions energy: -239.641 where: short stacking energy: -94.073 Base-Backbone interact. energy: -1.114 local terms energy: -93.883272 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -323.919926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.919926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.136505 (E_RNA) where: Base-Base interactions energy: -232.773 where: short stacking energy: -98.693 Base-Backbone interact. energy: -0.402 local terms energy: -90.961412 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -24.956 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: 4 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -312.763016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.763016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.866959 (E_RNA) where: Base-Base interactions energy: -218.601 where: short stacking energy: -87.062 Base-Backbone interact. energy: -0.233 local terms energy: -94.032700 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -26.113 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: 1 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -290.285658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.285658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.397984 (E_RNA) where: Base-Base interactions energy: -212.767 where: short stacking energy: -76.913 Base-Backbone interact. energy: -0.504 local terms energy: -77.126624 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -16.020 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: 7 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -302.518801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.518801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.555726 (E_RNA) where: Base-Base interactions energy: -216.492 where: short stacking energy: -83.483 Base-Backbone interact. energy: -0.733 local terms energy: -85.330931 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -21.705 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: 2 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -250.703515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.703515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.008022 (E_RNA) where: Base-Base interactions energy: -170.451 where: short stacking energy: -67.952 Base-Backbone interact. energy: 0.702 local terms energy: -81.259139 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -17.296 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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -285.819421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.819421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.900046 (E_RNA) where: Base-Base interactions energy: -206.827 where: short stacking energy: -69.962 Base-Backbone interact. energy: -0.807 local terms energy: -78.266008 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -16.073 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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -325.255943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.255943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.255943 (E_RNA) where: Base-Base interactions energy: -230.889 where: short stacking energy: -87.069 Base-Backbone interact. energy: -0.560 local terms energy: -93.807369 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -346.488306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.488306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.609301 (E_RNA) where: Base-Base interactions energy: -248.806 where: short stacking energy: -103.041 Base-Backbone interact. energy: 0.461 local terms energy: -98.263982 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -336.474052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.474052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.579276 (E_RNA) where: Base-Base interactions energy: -244.953 where: short stacking energy: -98.941 Base-Backbone interact. energy: -0.616 local terms energy: -91.010174 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -23.172 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: 327 Temperature: 1.092857 Total energy: -293.821940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.821940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.850559 (E_RNA) where: Base-Base interactions energy: -206.467 where: short stacking energy: -76.131 Base-Backbone interact. energy: -0.441 local terms energy: -86.942892 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -310.497476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.497476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.536736 (E_RNA) where: Base-Base interactions energy: -219.584 where: short stacking energy: -86.087 Base-Backbone interact. energy: -0.129 local terms energy: -90.823577 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -22.560 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: 7 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -301.505264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.505264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.538773 (E_RNA) where: Base-Base interactions energy: -223.136 where: short stacking energy: -80.878 Base-Backbone interact. energy: -1.022 local terms energy: -77.380505 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -21.299 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: 2 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -237.753581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.753581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.798999 (E_RNA) where: Base-Base interactions energy: -173.342 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.582 local terms energy: -63.874644 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -12.075 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: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -288.919190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.919190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.968915 (E_RNA) where: Base-Base interactions energy: -216.842 where: short stacking energy: -84.918 Base-Backbone interact. energy: 1.500 local terms energy: -73.626876 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -20.902 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: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -345.849936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.849936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.925186 (E_RNA) where: Base-Base interactions energy: -244.812 where: short stacking energy: -97.428 Base-Backbone interact. energy: -0.488 local terms energy: -100.625503 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -24.224 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: 5 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -320.170945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.170945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.357448 (E_RNA) where: Base-Base interactions energy: -228.096 where: short stacking energy: -99.055 Base-Backbone interact. energy: -0.393 local terms energy: -91.868513 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -20.724 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: 8 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -324.646657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.646657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.858757 (E_RNA) where: Base-Base interactions energy: -238.030 where: short stacking energy: -95.926 Base-Backbone interact. energy: -0.490 local terms energy: -86.337948 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -3.765 tors. eta vs tors. theta energy: -25.615 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: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -306.657237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.657237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.679086 (E_RNA) where: Base-Base interactions energy: -222.119 where: short stacking energy: -87.556 Base-Backbone interact. energy: -0.489 local terms energy: -84.070856 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -21.267 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: 7 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -298.985416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.985416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.401773 (E_RNA) where: Base-Base interactions energy: -211.747 where: short stacking energy: -78.887 Base-Backbone interact. energy: -0.663 local terms energy: -86.992136 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -20.067 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -289.749854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.749854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.998911 (E_RNA) where: Base-Base interactions energy: -214.725 where: short stacking energy: -79.832 Base-Backbone interact. energy: -0.616 local terms energy: -74.657990 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -284.856887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.856887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.189706 (E_RNA) where: Base-Base interactions energy: -205.152 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.152 local terms energy: -79.886318 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -246.425505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.425505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.732268 (E_RNA) where: Base-Base interactions energy: -174.791 where: short stacking energy: -66.919 Base-Backbone interact. energy: -0.166 local terms energy: -71.775232 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -18.389 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -336.036909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.036909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.150675 (E_RNA) where: Base-Base interactions energy: -242.502 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.364 local terms energy: -93.285070 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -22.929 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: 8 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -335.267460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.267460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.451525 (E_RNA) where: Base-Base interactions energy: -238.232 where: short stacking energy: -95.285 Base-Backbone interact. energy: -0.498 local terms energy: -96.721876 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -24.190 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: 5 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -322.060882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.060882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.134538 (E_RNA) where: Base-Base interactions energy: -223.676 where: short stacking energy: -93.739 Base-Backbone interact. energy: -0.468 local terms energy: -97.990914 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -24.007 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: 1 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -302.796092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.796092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.841768 (E_RNA) where: Base-Base interactions energy: -218.190 where: short stacking energy: -83.739 Base-Backbone interact. energy: -0.550 local terms energy: -84.101525 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -298.014815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.014815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.039956 (E_RNA) where: Base-Base interactions energy: -210.605 where: short stacking energy: -79.285 Base-Backbone interact. energy: -0.447 local terms energy: -86.987957 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -22.269 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: 3 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -294.872912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.872912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.990432 (E_RNA) where: Base-Base interactions energy: -214.433 where: short stacking energy: -82.960 Base-Backbone interact. energy: -0.798 local terms energy: -79.759378 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -16.491 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: 4 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -282.238745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.238745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.572590 (E_RNA) where: Base-Base interactions energy: -198.201 where: short stacking energy: -76.698 Base-Backbone interact. energy: -0.279 local terms energy: -84.092523 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -19.270 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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -252.683257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.683257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.864658 (E_RNA) where: Base-Base interactions energy: -183.313 where: short stacking energy: -73.644 Base-Backbone interact. energy: -0.045 local terms energy: -69.506627 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -14.520 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: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -345.521209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.521209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.667768 (E_RNA) where: Base-Base interactions energy: -243.312 where: short stacking energy: -93.920 Base-Backbone interact. energy: -0.686 local terms energy: -101.670298 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -24.470 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: 8 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -332.441302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.441302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.550806 (E_RNA) where: Base-Base interactions energy: -241.247 where: short stacking energy: -89.686 Base-Backbone interact. energy: -0.459 local terms energy: -90.844037 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -331.681296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.681296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.852269 (E_RNA) where: Base-Base interactions energy: -235.830 where: short stacking energy: -97.292 Base-Backbone interact. energy: -0.634 local terms energy: -95.388291 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -24.263 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: 1 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -299.629202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.629202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.776046 (E_RNA) where: Base-Base interactions energy: -215.718 where: short stacking energy: -81.014 Base-Backbone interact. energy: -0.774 local terms energy: -83.284068 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -20.449 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -308.530429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.530429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.635059 (E_RNA) where: Base-Base interactions energy: -218.861 where: short stacking energy: -82.531 Base-Backbone interact. energy: -0.330 local terms energy: -89.443881 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -25.252 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: 3 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -293.189190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.189190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.189190 (E_RNA) where: Base-Base interactions energy: -204.380 where: short stacking energy: -85.357 Base-Backbone interact. energy: -0.481 local terms energy: -88.328115 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -23.054 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -285.288941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.288941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.320499 (E_RNA) where: Base-Base interactions energy: -205.205 where: short stacking energy: -78.072 Base-Backbone interact. energy: -0.070 local terms energy: -80.045980 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -21.259 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: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -243.664248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.664248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.988518 (E_RNA) where: Base-Base interactions energy: -169.477 where: short stacking energy: -57.862 Base-Backbone interact. energy: 0.458 local terms energy: -74.969510 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -11.805 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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -348.094021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.094021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.168746 (E_RNA) where: Base-Base interactions energy: -250.498 where: short stacking energy: -106.486 Base-Backbone interact. energy: 1.093 local terms energy: -98.763602 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -25.859 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: 8 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -333.097204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.097204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.258991 (E_RNA) where: Base-Base interactions energy: -237.614 where: short stacking energy: -85.358 Base-Backbone interact. energy: -0.872 local terms energy: -94.773504 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -22.197 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: 5 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -320.970199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.970199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.116934 (E_RNA) where: Base-Base interactions energy: -226.941 where: short stacking energy: -91.833 Base-Backbone interact. energy: -1.149 local terms energy: -93.027347 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -24.390 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: 7 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -310.871772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.871772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.905573 (E_RNA) where: Base-Base interactions energy: -221.962 where: short stacking energy: -88.866 Base-Backbone interact. energy: -1.018 local terms energy: -87.925880 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -26.048 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: 331 Temperature: 1.157143 Total energy: -295.939559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.939559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.137086 (E_RNA) where: Base-Base interactions energy: -218.554 where: short stacking energy: -85.432 Base-Backbone interact. energy: -0.710 local terms energy: -76.872535 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -19.704 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: 4 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -294.812186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.812186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.109032 (E_RNA) where: Base-Base interactions energy: -210.563 where: short stacking energy: -82.634 Base-Backbone interact. energy: -0.057 local terms energy: -84.489031 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -295.745675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.745675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.779483 (E_RNA) where: Base-Base interactions energy: -216.413 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.225 local terms energy: -79.141420 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -235.209499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.209499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.640316 (E_RNA) where: Base-Base interactions energy: -161.315 where: short stacking energy: -62.883 Base-Backbone interact. energy: 2.515 local terms energy: -76.840132 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -333.676125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.676125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.010531 (E_RNA) where: Base-Base interactions energy: -241.036 where: short stacking energy: -96.624 Base-Backbone interact. energy: -0.353 local terms energy: -92.621225 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -332.833925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.833925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.925454 (E_RNA) where: Base-Base interactions energy: -242.396 where: short stacking energy: -94.467 Base-Backbone interact. energy: -0.679 local terms energy: -89.850295 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -24.063 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: 5 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -331.702389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.702389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.795200 (E_RNA) where: Base-Base interactions energy: -234.971 where: short stacking energy: -96.273 Base-Backbone interact. energy: -0.091 local terms energy: -96.733570 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -326.465240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.465240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.490827 (E_RNA) where: Base-Base interactions energy: -231.296 where: short stacking energy: -97.602 Base-Backbone interact. energy: -0.827 local terms energy: -94.367343 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -289.912783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.912783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.045486 (E_RNA) where: Base-Base interactions energy: -200.764 where: short stacking energy: -74.299 Base-Backbone interact. energy: -0.622 local terms energy: -88.660107 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -20.895 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: 1 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -300.809881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.809881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.813354 (E_RNA) where: Base-Base interactions energy: -207.842 where: short stacking energy: -75.982 Base-Backbone interact. energy: -0.343 local terms energy: -92.628348 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -24.072 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: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -277.028701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.028701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.218570 (E_RNA) where: Base-Base interactions energy: -197.874 where: short stacking energy: -72.202 Base-Backbone interact. energy: 0.711 local terms energy: -80.055001 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -229.292956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.292956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.536904 (E_RNA) where: Base-Base interactions energy: -160.018 where: short stacking energy: -64.852 Base-Backbone interact. energy: -0.220 local terms energy: -70.298885 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -10.487 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 1.244 (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: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -333.339769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.339769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.463598 (E_RNA) where: Base-Base interactions energy: -238.282 where: short stacking energy: -97.686 Base-Backbone interact. energy: -1.361 local terms energy: -93.821103 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -24.170 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -345.733230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.733230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.803969 (E_RNA) where: Base-Base interactions energy: -249.327 where: short stacking energy: -102.809 Base-Backbone interact. energy: -0.480 local terms energy: -95.997192 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -313.841756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.841756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.943860 (E_RNA) where: Base-Base interactions energy: -224.570 where: short stacking energy: -79.433 Base-Backbone interact. energy: -0.534 local terms energy: -88.840065 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -293.221837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.221837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.738524 (E_RNA) where: Base-Base interactions energy: -208.639 where: short stacking energy: -79.621 Base-Backbone interact. energy: -0.790 local terms energy: -84.309245 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -312.452467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.452467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.891049 (E_RNA) where: Base-Base interactions energy: -222.074 where: short stacking energy: -83.988 Base-Backbone interact. energy: -0.302 local terms energy: -90.514657 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -298.027382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.027382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.215604 (E_RNA) where: Base-Base interactions energy: -214.522 where: short stacking energy: -77.960 Base-Backbone interact. energy: -0.329 local terms energy: -83.364055 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -19.410 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: 1 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -278.516472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.516472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.254776 (E_RNA) where: Base-Base interactions energy: -200.866 where: short stacking energy: -74.032 Base-Backbone interact. energy: 1.407 local terms energy: -79.795387 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -21.525 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -238.251659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.251659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.011303 (E_RNA) where: Base-Base interactions energy: -171.105 where: short stacking energy: -65.647 Base-Backbone interact. energy: -0.802 local terms energy: -70.104608 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -7.718 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 3.760 (S_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: 334 Temperature: 0.900000 Total energy: -344.003564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.003564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.027887 (E_RNA) where: Base-Base interactions energy: -245.489 where: short stacking energy: -96.675 Base-Backbone interact. energy: -0.460 local terms energy: -98.078292 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -23.305 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: 8 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -328.168268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.168268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.214679 (E_RNA) where: Base-Base interactions energy: -228.130 where: short stacking energy: -88.264 Base-Backbone interact. energy: -1.351 local terms energy: -98.733113 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -21.561 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: 4 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -303.484249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.484249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.653844 (E_RNA) where: Base-Base interactions energy: -220.208 where: short stacking energy: -82.743 Base-Backbone interact. energy: -0.999 local terms energy: -82.446510 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -19.661 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: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -304.547341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.547341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.677735 (E_RNA) where: Base-Base interactions energy: -214.931 where: short stacking energy: -79.718 Base-Backbone interact. energy: -0.701 local terms energy: -89.045734 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -23.345 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: 3 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -304.422374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.422374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.477763 (E_RNA) where: Base-Base interactions energy: -214.425 where: short stacking energy: -78.986 Base-Backbone interact. energy: -0.362 local terms energy: -89.690040 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -16.523 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: 7 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -314.183744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.183744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.307690 (E_RNA) where: Base-Base interactions energy: -224.903 where: short stacking energy: -86.546 Base-Backbone interact. energy: -0.474 local terms energy: -88.930069 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -249.993047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.993047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.455413 (E_RNA) where: Base-Base interactions energy: -180.043 where: short stacking energy: -66.848 Base-Backbone interact. energy: -0.467 local terms energy: -72.945279 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 3.462 (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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -282.022486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.022486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.296341 (E_RNA) where: Base-Base interactions energy: -212.632 where: short stacking energy: -80.060 Base-Backbone interact. energy: -0.650 local terms energy: -69.014223 where: bonds (distance) C4'-P energy: -8.806 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -20.804 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: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -329.351474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.351474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.373924 (E_RNA) where: Base-Base interactions energy: -234.172 where: short stacking energy: -87.157 Base-Backbone interact. energy: -1.077 local terms energy: -94.124752 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -23.331 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: 335 Temperature: 0.964286 Total energy: -322.838629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.838629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.897841 (E_RNA) where: Base-Base interactions energy: -225.546 where: short stacking energy: -81.984 Base-Backbone interact. energy: -0.150 local terms energy: -97.201754 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -316.311989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.311989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.567469 (E_RNA) where: Base-Base interactions energy: -229.408 where: short stacking energy: -95.480 Base-Backbone interact. energy: 0.464 local terms energy: -87.623217 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -24.692 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: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -308.075063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.075063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.155756 (E_RNA) where: Base-Base interactions energy: -217.776 where: short stacking energy: -76.445 Base-Backbone interact. energy: -0.758 local terms energy: -89.621556 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -19.557 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: 3 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -312.125398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.125398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.320042 (E_RNA) where: Base-Base interactions energy: -218.840 where: short stacking energy: -85.520 Base-Backbone interact. energy: -0.346 local terms energy: -93.133898 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -21.443 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: 7 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -299.078979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.078979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.199411 (E_RNA) where: Base-Base interactions energy: -221.496 where: short stacking energy: -81.744 Base-Backbone interact. energy: -0.550 local terms energy: -77.153598 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -22.888 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: 2 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -257.949769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.949769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.488229 (E_RNA) where: Base-Base interactions energy: -187.538 where: short stacking energy: -74.411 Base-Backbone interact. energy: -0.224 local terms energy: -74.725816 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 4.538 (S_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: 335 Temperature: 1.350000 Total energy: -277.392399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.392399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.481389 (E_RNA) where: Base-Base interactions energy: -194.299 where: short stacking energy: -67.926 Base-Backbone interact. energy: -0.300 local terms energy: -82.882517 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -352.498634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.498634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.518086 (E_RNA) where: Base-Base interactions energy: -251.817 where: short stacking energy: -102.432 Base-Backbone interact. energy: 3.404 local terms energy: -104.105239 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -25.857 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: 8 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -315.864981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.864981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.880160 (E_RNA) where: Base-Base interactions energy: -232.545 where: short stacking energy: -89.163 Base-Backbone interact. energy: -0.016 local terms energy: -83.319131 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -320.258078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.258078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.327897 (E_RNA) where: Base-Base interactions energy: -234.072 where: short stacking energy: -90.206 Base-Backbone interact. energy: -0.515 local terms energy: -85.740439 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -24.622 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: 5 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -314.377566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.377566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.403701 (E_RNA) where: Base-Base interactions energy: -226.445 where: short stacking energy: -88.061 Base-Backbone interact. energy: 0.976 local terms energy: -88.934890 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -308.441990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.441990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.705349 (E_RNA) where: Base-Base interactions energy: -223.571 where: short stacking energy: -82.357 Base-Backbone interact. energy: 0.420 local terms energy: -85.555110 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -19.833 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: 7 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -303.168365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.168365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.232645 (E_RNA) where: Base-Base interactions energy: -224.312 where: short stacking energy: -92.022 Base-Backbone interact. energy: 0.844 local terms energy: -79.765243 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -21.280 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: 1 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -287.228476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.228476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.814463 (E_RNA) where: Base-Base interactions energy: -204.477 where: short stacking energy: -76.690 Base-Backbone interact. energy: -0.637 local terms energy: -82.700853 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -21.593 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -260.046447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.046447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.860947 (E_RNA) where: Base-Base interactions energy: -180.706 where: short stacking energy: -76.200 Base-Backbone interact. energy: -0.464 local terms energy: -81.691592 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -357.386648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.386648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.455138 (E_RNA) where: Base-Base interactions energy: -257.118 where: short stacking energy: -100.486 Base-Backbone interact. energy: -0.178 local terms energy: -100.159526 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -25.864 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: 4 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -327.002248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.002248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.220991 (E_RNA) where: Base-Base interactions energy: -239.369 where: short stacking energy: -99.355 Base-Backbone interact. energy: -0.583 local terms energy: -87.269415 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -22.257 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: 8 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -330.765299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.765299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.095770 (E_RNA) where: Base-Base interactions energy: -238.238 where: short stacking energy: -97.323 Base-Backbone interact. energy: -0.696 local terms energy: -92.161673 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -314.745060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.745060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.961015 (E_RNA) where: Base-Base interactions energy: -233.828 where: short stacking energy: -89.665 Base-Backbone interact. energy: 0.375 local terms energy: -81.508302 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -8.801 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -21.987 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: 5 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -302.638300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.638300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.787056 (E_RNA) where: Base-Base interactions energy: -228.315 where: short stacking energy: -85.135 Base-Backbone interact. energy: -0.509 local terms energy: -73.962804 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -1.779 tors. eta vs tors. theta energy: -20.704 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: 7 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -298.611446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.611446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.719215 (E_RNA) where: Base-Base interactions energy: -212.018 where: short stacking energy: -73.077 Base-Backbone interact. energy: -1.470 local terms energy: -85.230930 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -290.479277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.479277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.560175 (E_RNA) where: Base-Base interactions energy: -201.830 where: short stacking energy: -78.450 Base-Backbone interact. energy: -0.385 local terms energy: -88.345244 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -244.699925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.699925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.046065 (E_RNA) where: Base-Base interactions energy: -174.315 where: short stacking energy: -65.175 Base-Backbone interact. energy: -0.376 local terms energy: -72.355010 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -336.157912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.157912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.299308 (E_RNA) where: Base-Base interactions energy: -236.771 where: short stacking energy: -99.881 Base-Backbone interact. energy: -0.420 local terms energy: -99.108264 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -339.287435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.287435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.491310 (E_RNA) where: Base-Base interactions energy: -246.376 where: short stacking energy: -95.560 Base-Backbone interact. energy: -0.203 local terms energy: -92.912078 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -316.772296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.772296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.772296 (E_RNA) where: Base-Base interactions energy: -226.235 where: short stacking energy: -81.106 Base-Backbone interact. energy: -0.447 local terms energy: -90.090247 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -324.327712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.327712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.634316 (E_RNA) where: Base-Base interactions energy: -240.419 where: short stacking energy: -97.551 Base-Backbone interact. energy: -0.449 local terms energy: -83.766231 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -22.128 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: 338 Temperature: 1.157143 Total energy: -296.464677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.464677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.519838 (E_RNA) where: Base-Base interactions energy: -218.820 where: short stacking energy: -86.375 Base-Backbone interact. energy: -1.691 local terms energy: -76.008266 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -17.583 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: 5 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -299.833386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.833386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.957599 (E_RNA) where: Base-Base interactions energy: -216.715 where: short stacking energy: -82.831 Base-Backbone interact. energy: -0.238 local terms energy: -83.004781 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -19.863 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: 1 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -278.122750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.122750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.217208 (E_RNA) where: Base-Base interactions energy: -199.599 where: short stacking energy: -75.131 Base-Backbone interact. energy: -0.871 local terms energy: -77.746575 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -15.569 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: 338 Temperature: 1.350000 Total energy: -242.654447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.654447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.050601 (E_RNA) where: Base-Base interactions energy: -182.158 where: short stacking energy: -67.595 Base-Backbone interact. energy: -0.419 local terms energy: -61.473826 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -7.493 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 1.396 (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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -335.361396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.361396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.510016 (E_RNA) where: Base-Base interactions energy: -238.444 where: short stacking energy: -93.774 Base-Backbone interact. energy: -0.552 local terms energy: -96.514169 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -25.380 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: 6 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -332.351686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.351686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.477612 (E_RNA) where: Base-Base interactions energy: -237.434 where: short stacking energy: -97.321 Base-Backbone interact. energy: -0.309 local terms energy: -94.734585 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -24.326 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: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -323.765059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.765059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.825170 (E_RNA) where: Base-Base interactions energy: -233.784 where: short stacking energy: -84.009 Base-Backbone interact. energy: -0.857 local terms energy: -89.184782 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -18.937 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: 8 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -318.323520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.323520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.668075 (E_RNA) where: Base-Base interactions energy: -228.654 where: short stacking energy: -95.029 Base-Backbone interact. energy: -0.560 local terms energy: -89.454261 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -292.601045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.601045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.623355 (E_RNA) where: Base-Base interactions energy: -207.951 where: short stacking energy: -77.410 Base-Backbone interact. energy: -0.832 local terms energy: -83.841004 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -282.701825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.701825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.930265 (E_RNA) where: Base-Base interactions energy: -198.748 where: short stacking energy: -74.211 Base-Backbone interact. energy: -0.460 local terms energy: -83.722392 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -303.563249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.563249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.031415 (E_RNA) where: Base-Base interactions energy: -222.990 where: short stacking energy: -80.275 Base-Backbone interact. energy: -0.421 local terms energy: -80.620354 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -10.119 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -241.507546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.507546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.751172 (E_RNA) where: Base-Base interactions energy: -172.210 where: short stacking energy: -69.845 Base-Backbone interact. energy: 0.121 local terms energy: -74.662162 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 5.244 (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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -336.470869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.470869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.739573 (E_RNA) where: Base-Base interactions energy: -239.078 where: short stacking energy: -93.992 Base-Backbone interact. energy: -0.712 local terms energy: -96.949220 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -23.862 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: 4 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -326.231942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.231942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.703458 (E_RNA) where: Base-Base interactions energy: -230.056 where: short stacking energy: -94.496 Base-Backbone interact. energy: -0.386 local terms energy: -96.261386 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -24.275 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: 8 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -333.356372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.356372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.356372 (E_RNA) where: Base-Base interactions energy: -240.320 where: short stacking energy: -100.263 Base-Backbone interact. energy: -0.486 local terms energy: -92.550339 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -303.022141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.022141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.180969 (E_RNA) where: Base-Base interactions energy: -220.747 where: short stacking energy: -92.618 Base-Backbone interact. energy: 0.458 local terms energy: -82.892086 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -11.254 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -22.095 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: 1 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -297.136634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.136634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.379046 (E_RNA) where: Base-Base interactions energy: -213.776 where: short stacking energy: -71.929 Base-Backbone interact. energy: -0.542 local terms energy: -83.061108 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -293.511711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.511711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.810335 (E_RNA) where: Base-Base interactions energy: -219.029 where: short stacking energy: -76.778 Base-Backbone interact. energy: -0.557 local terms energy: -74.223786 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -284.375950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.375950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.389544 (E_RNA) where: Base-Base interactions energy: -204.861 where: short stacking energy: -70.385 Base-Backbone interact. energy: 1.187 local terms energy: -80.716232 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -230.167004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.167004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.030929 (E_RNA) where: Base-Base interactions energy: -161.484 where: short stacking energy: -56.473 Base-Backbone interact. energy: -0.054 local terms energy: -73.492861 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 4.864 (S_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: 341 Temperature: 0.900000 Total energy: -326.058942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.058942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.071432 (E_RNA) where: Base-Base interactions energy: -235.652 where: short stacking energy: -84.204 Base-Backbone interact. energy: 0.251 local terms energy: -90.670769 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -20.688 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: 341 Temperature: 0.964286 Total energy: -322.535192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.535192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.781715 (E_RNA) where: Base-Base interactions energy: -226.825 where: short stacking energy: -90.053 Base-Backbone interact. energy: 0.516 local terms energy: -96.472733 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -22.941 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: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -324.008629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.008629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.134739 (E_RNA) where: Base-Base interactions energy: -231.540 where: short stacking energy: -91.596 Base-Backbone interact. energy: -0.752 local terms energy: -91.842531 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -305.413086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.413086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.599283 (E_RNA) where: Base-Base interactions energy: -217.822 where: short stacking energy: -79.983 Base-Backbone interact. energy: 1.774 local terms energy: -89.551289 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -19.425 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: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -303.429877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.429877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.561762 (E_RNA) where: Base-Base interactions energy: -224.506 where: short stacking energy: -87.974 Base-Backbone interact. energy: 1.337 local terms energy: -80.393037 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -20.855 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: 7 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -301.021593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.021593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.155621 (E_RNA) where: Base-Base interactions energy: -215.285 where: short stacking energy: -75.975 Base-Backbone interact. energy: -0.184 local terms energy: -85.687204 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -19.330 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: 5 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -280.994753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.994753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.156913 (E_RNA) where: Base-Base interactions energy: -199.829 where: short stacking energy: -66.032 Base-Backbone interact. energy: -0.938 local terms energy: -80.390094 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -20.269 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: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -214.247647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.247647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.676451 (E_RNA) where: Base-Base interactions energy: -148.392 where: short stacking energy: -66.385 Base-Backbone interact. energy: -0.260 local terms energy: -68.024488 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -6.564 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 2.429 (S_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: 342 Temperature: 0.900000 Total energy: -344.309120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.309120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.432239 (E_RNA) where: Base-Base interactions energy: -248.556 where: short stacking energy: -103.335 Base-Backbone interact. energy: -0.527 local terms energy: -95.349188 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -23.866 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: 4 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -331.834876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.834876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.974905 (E_RNA) where: Base-Base interactions energy: -231.983 where: short stacking energy: -93.206 Base-Backbone interact. energy: -0.532 local terms energy: -99.460094 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -316.847188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.847188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932671 (E_RNA) where: Base-Base interactions energy: -222.539 where: short stacking energy: -85.199 Base-Backbone interact. energy: -1.182 local terms energy: -93.211439 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -23.328 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: 342 Temperature: 1.092857 Total energy: -302.145679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.145679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.316324 (E_RNA) where: Base-Base interactions energy: -217.077 where: short stacking energy: -84.867 Base-Backbone interact. energy: 0.110 local terms energy: -85.349576 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -21.359 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: 7 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -295.348350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.348350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.817454 (E_RNA) where: Base-Base interactions energy: -208.921 where: short stacking energy: -86.101 Base-Backbone interact. energy: -1.017 local terms energy: -85.879321 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -21.874 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -289.256087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.256087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.301515 (E_RNA) where: Base-Base interactions energy: -206.708 where: short stacking energy: -77.083 Base-Backbone interact. energy: -1.021 local terms energy: -81.572603 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -16.788 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -278.610827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.610827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.726298 (E_RNA) where: Base-Base interactions energy: -206.784 where: short stacking energy: -77.643 Base-Backbone interact. energy: 0.189 local terms energy: -72.131753 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -17.492 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: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -230.415592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.415592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.652044 (E_RNA) where: Base-Base interactions energy: -159.620 where: short stacking energy: -60.969 Base-Backbone interact. energy: 0.299 local terms energy: -73.331095 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 2.236 (S_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: 343 Temperature: 0.900000 Total energy: -351.887447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.887447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.908252 (E_RNA) where: Base-Base interactions energy: -251.258 where: short stacking energy: -104.578 Base-Backbone interact. energy: -1.149 local terms energy: -99.501440 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -23.578 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: 8 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -331.874258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.874258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.046962 (E_RNA) where: Base-Base interactions energy: -234.156 where: short stacking energy: -92.146 Base-Backbone interact. energy: -0.416 local terms energy: -97.474905 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -23.206 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: 343 Temperature: 1.028571 Total energy: -322.125797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.125797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.132692 (E_RNA) where: Base-Base interactions energy: -227.162 where: short stacking energy: -83.950 Base-Backbone interact. energy: -0.405 local terms energy: -94.565753 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -300.117586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.117586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.277808 (E_RNA) where: Base-Base interactions energy: -218.179 where: short stacking energy: -84.967 Base-Backbone interact. energy: -1.714 local terms energy: -80.384902 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -20.534 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: 7 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -300.017249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.017249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.043466 (E_RNA) where: Base-Base interactions energy: -209.822 where: short stacking energy: -79.840 Base-Backbone interact. energy: -0.858 local terms energy: -89.363533 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -21.372 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: 3 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -287.574786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.574786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.793517 (E_RNA) where: Base-Base interactions energy: -202.579 where: short stacking energy: -79.286 Base-Backbone interact. energy: 2.375 local terms energy: -87.590199 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -286.945191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.945191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.101808 (E_RNA) where: Base-Base interactions energy: -205.827 where: short stacking energy: -76.414 Base-Backbone interact. energy: -0.528 local terms energy: -80.747080 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -22.739 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: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -226.756235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.756235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.692886 (E_RNA) where: Base-Base interactions energy: -159.856 where: short stacking energy: -65.267 Base-Backbone interact. energy: -0.178 local terms energy: -67.659588 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -12.359 Dist. restrs. and SS energy: 0.937 (S_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: 344 Temperature: 0.900000 Total energy: -341.194134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.194134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.397768 (E_RNA) where: Base-Base interactions energy: -242.813 where: short stacking energy: -95.590 Base-Backbone interact. energy: -1.219 local terms energy: -97.365258 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -329.028560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.028560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.061393 (E_RNA) where: Base-Base interactions energy: -235.216 where: short stacking energy: -93.623 Base-Backbone interact. energy: -0.328 local terms energy: -93.518116 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -22.251 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: 4 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -313.322761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.322761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.364235 (E_RNA) where: Base-Base interactions energy: -231.378 where: short stacking energy: -79.483 Base-Backbone interact. energy: -0.810 local terms energy: -81.175689 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -19.592 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: 1 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -304.961687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.961687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.086397 (E_RNA) where: Base-Base interactions energy: -215.683 where: short stacking energy: -88.087 Base-Backbone interact. energy: -1.038 local terms energy: -88.365172 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -24.576 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -297.368315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.368315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.480202 (E_RNA) where: Base-Base interactions energy: -202.428 where: short stacking energy: -86.833 Base-Backbone interact. energy: -1.779 local terms energy: -93.273440 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -21.636 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: 7 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -292.276384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.276384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.547602 (E_RNA) where: Base-Base interactions energy: -207.553 where: short stacking energy: -80.021 Base-Backbone interact. energy: 0.822 local terms energy: -85.816054 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -17.624 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: 5 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -304.989943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.989943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.187183 (E_RNA) where: Base-Base interactions energy: -219.880 where: short stacking energy: -87.491 Base-Backbone interact. energy: -1.090 local terms energy: -84.217842 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -27.334 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: 344 Temperature: 1.350000 Total energy: -239.829666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.829666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.032514 (E_RNA) where: Base-Base interactions energy: -171.133 where: short stacking energy: -64.199 Base-Backbone interact. energy: -0.196 local terms energy: -68.703588 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -15.030 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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -345.877534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.877534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.034575 (E_RNA) where: Base-Base interactions energy: -245.724 where: short stacking energy: -100.457 Base-Backbone interact. energy: -0.357 local terms energy: -99.953680 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -28.543 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: 6 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -333.744500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.744500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.744500 (E_RNA) where: Base-Base interactions energy: -242.508 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.301 local terms energy: -90.935647 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -310.039569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.039569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.092953 (E_RNA) where: Base-Base interactions energy: -213.889 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.967 local terms energy: -95.236979 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -19.348 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: 1 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -301.686140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.686140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.867599 (E_RNA) where: Base-Base interactions energy: -224.485 where: short stacking energy: -86.572 Base-Backbone interact. energy: -0.530 local terms energy: -76.852519 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -8.744 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -22.847 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: 345 Temperature: 1.157143 Total energy: -293.798331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.798331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.899554 (E_RNA) where: Base-Base interactions energy: -210.409 where: short stacking energy: -80.377 Base-Backbone interact. energy: -0.275 local terms energy: -83.215284 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -308.716210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.716210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.985999 (E_RNA) where: Base-Base interactions energy: -214.641 where: short stacking energy: -86.776 Base-Backbone interact. energy: -0.386 local terms energy: -93.958845 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -288.139908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.139908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.434047 (E_RNA) where: Base-Base interactions energy: -209.670 where: short stacking energy: -75.536 Base-Backbone interact. energy: -1.040 local terms energy: -77.723850 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -19.002 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: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -236.616433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.616433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.907298 (E_RNA) where: Base-Base interactions energy: -171.398 where: short stacking energy: -61.700 Base-Backbone interact. energy: 0.681 local terms energy: -66.189615 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -12.926 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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -339.244447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.244447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.364534 (E_RNA) where: Base-Base interactions energy: -243.424 where: short stacking energy: -101.011 Base-Backbone interact. energy: 0.835 local terms energy: -96.775020 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -26.339 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: 6 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -329.433586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.433586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.607484 (E_RNA) where: Base-Base interactions energy: -236.885 where: short stacking energy: -89.801 Base-Backbone interact. energy: -0.291 local terms energy: -92.430642 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -22.095 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: 4 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -318.295878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.295878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.333601 (E_RNA) where: Base-Base interactions energy: -226.297 where: short stacking energy: -98.193 Base-Backbone interact. energy: -0.295 local terms energy: -91.741416 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -296.948613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.948613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.130800 (E_RNA) where: Base-Base interactions energy: -208.067 where: short stacking energy: -80.486 Base-Backbone interact. energy: -1.297 local terms energy: -87.767126 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -22.824 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: 346 Temperature: 1.157143 Total energy: -300.860621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.860621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.940139 (E_RNA) where: Base-Base interactions energy: -218.932 where: short stacking energy: -83.826 Base-Backbone interact. energy: -0.394 local terms energy: -81.614052 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -275.457547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.457547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.726886 (E_RNA) where: Base-Base interactions energy: -199.458 where: short stacking energy: -79.388 Base-Backbone interact. energy: 0.911 local terms energy: -77.179022 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -279.930460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.930460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.996061 (E_RNA) where: Base-Base interactions energy: -197.357 where: short stacking energy: -69.295 Base-Backbone interact. energy: -0.854 local terms energy: -81.785979 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -228.947802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.947802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.064175 (E_RNA) where: Base-Base interactions energy: -165.638 where: short stacking energy: -57.386 Base-Backbone interact. energy: -1.424 local terms energy: -62.001646 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -9.499 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -351.248257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.248257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.248257 (E_RNA) where: Base-Base interactions energy: -251.108 where: short stacking energy: -100.390 Base-Backbone interact. energy: -0.483 local terms energy: -99.657308 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -327.896531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.896531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.972886 (E_RNA) where: Base-Base interactions energy: -231.532 where: short stacking energy: -87.271 Base-Backbone interact. energy: -0.301 local terms energy: -96.139634 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -20.672 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: 347 Temperature: 1.028571 Total energy: -321.124453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.124453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.361442 (E_RNA) where: Base-Base interactions energy: -227.912 where: short stacking energy: -90.656 Base-Backbone interact. energy: 1.027 local terms energy: -94.475825 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -308.000355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.000355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.176661 (E_RNA) where: Base-Base interactions energy: -220.910 where: short stacking energy: -88.275 Base-Backbone interact. energy: -0.580 local terms energy: -86.686674 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -19.527 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: 1 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -298.713196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.713196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.991651 (E_RNA) where: Base-Base interactions energy: -218.265 where: short stacking energy: -83.388 Base-Backbone interact. energy: 1.888 local terms energy: -82.614986 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -288.735879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.735879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.992626 (E_RNA) where: Base-Base interactions energy: -203.646 where: short stacking energy: -77.664 Base-Backbone interact. energy: -0.079 local terms energy: -85.268178 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -17.328 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: 3 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -261.472449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.472449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.846700 (E_RNA) where: Base-Base interactions energy: -188.331 where: short stacking energy: -71.859 Base-Backbone interact. energy: -0.222 local terms energy: -73.294040 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -15.586 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: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -229.136980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.136980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.295624 (E_RNA) where: Base-Base interactions energy: -161.099 where: short stacking energy: -58.644 Base-Backbone interact. energy: 2.133 local terms energy: -70.329844 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -11.422 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: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -331.393902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.393902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.393902 (E_RNA) where: Base-Base interactions energy: -240.061 where: short stacking energy: -89.873 Base-Backbone interact. energy: -0.129 local terms energy: -91.204157 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -330.254891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.254891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.533889 (E_RNA) where: Base-Base interactions energy: -232.713 where: short stacking energy: -98.408 Base-Backbone interact. energy: -0.889 local terms energy: -96.931886 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -24.770 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: 5 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -328.908568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.908568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.544474 (E_RNA) where: Base-Base interactions energy: -243.048 where: short stacking energy: -91.527 Base-Backbone interact. energy: -0.495 local terms energy: -86.001613 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -327.896122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.896122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.980713 (E_RNA) where: Base-Base interactions energy: -237.458 where: short stacking energy: -94.467 Base-Backbone interact. energy: -0.545 local terms energy: -89.978079 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -27.979 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: 7 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -302.346892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.346892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.393943 (E_RNA) where: Base-Base interactions energy: -213.829 where: short stacking energy: -79.582 Base-Backbone interact. energy: -0.064 local terms energy: -88.501020 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -281.266049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.266049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.279980 (E_RNA) where: Base-Base interactions energy: -196.064 where: short stacking energy: -72.579 Base-Backbone interact. energy: -0.022 local terms energy: -85.193614 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -16.216 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: 348 Temperature: 1.285714 Total energy: -261.205039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.205039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.466446 (E_RNA) where: Base-Base interactions energy: -185.461 where: short stacking energy: -65.235 Base-Backbone interact. energy: -0.113 local terms energy: -75.892460 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -13.407 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -221.742651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.742651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.101878 (E_RNA) where: Base-Base interactions energy: -163.440 where: short stacking energy: -59.079 Base-Backbone interact. energy: 1.301 local terms energy: -59.962703 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -332.705287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.705287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.715547 (E_RNA) where: Base-Base interactions energy: -236.108 where: short stacking energy: -94.073 Base-Backbone interact. energy: -0.562 local terms energy: -96.045501 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -22.606 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: 5 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -340.730727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.730727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.757584 (E_RNA) where: Base-Base interactions energy: -240.895 where: short stacking energy: -100.261 Base-Backbone interact. energy: -0.723 local terms energy: -99.139634 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -313.984223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.984223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.165403 (E_RNA) where: Base-Base interactions energy: -229.128 where: short stacking energy: -97.658 Base-Backbone interact. energy: 0.946 local terms energy: -85.983458 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -22.017 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: 7 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -300.778681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.778681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.819138 (E_RNA) where: Base-Base interactions energy: -214.043 where: short stacking energy: -85.267 Base-Backbone interact. energy: 0.236 local terms energy: -87.012393 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -318.041420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.041420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.158919 (E_RNA) where: Base-Base interactions energy: -225.507 where: short stacking energy: -83.886 Base-Backbone interact. energy: -0.643 local terms energy: -92.008965 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -22.511 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: 349 Temperature: 1.221429 Total energy: -288.149169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.149169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.243196 (E_RNA) where: Base-Base interactions energy: -211.032 where: short stacking energy: -77.742 Base-Backbone interact. energy: 3.852 local terms energy: -81.063173 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -21.714 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: 3 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -270.471246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.471246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.043097 (E_RNA) where: Base-Base interactions energy: -196.419 where: short stacking energy: -75.466 Base-Backbone interact. energy: -0.479 local terms energy: -74.144448 where: bonds (distance) C4'-P energy: -8.879 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -233.337243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.337243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.824460 (E_RNA) where: Base-Base interactions energy: -184.564 where: short stacking energy: -64.626 Base-Backbone interact. energy: -0.743 local terms energy: -48.517615 where: bonds (distance) C4'-P energy: -9.075 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: 2.083 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -343.762531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.762531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.762531 (E_RNA) where: Base-Base interactions energy: -252.223 where: short stacking energy: -101.932 Base-Backbone interact. energy: 2.842 local terms energy: -94.381616 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -329.423974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.423974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.500235 (E_RNA) where: Base-Base interactions energy: -234.521 where: short stacking energy: -93.267 Base-Backbone interact. energy: 0.082 local terms energy: -95.061491 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -22.804 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: 7 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -311.734758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.734758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.179975 (E_RNA) where: Base-Base interactions energy: -219.955 where: short stacking energy: -76.485 Base-Backbone interact. energy: -0.565 local terms energy: -91.659668 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -320.395581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.395581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.513150 (E_RNA) where: Base-Base interactions energy: -229.951 where: short stacking energy: -94.659 Base-Backbone interact. energy: 0.260 local terms energy: -90.823078 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -25.034 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: 6 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -327.130152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.130152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.236828 (E_RNA) where: Base-Base interactions energy: -235.120 where: short stacking energy: -93.217 Base-Backbone interact. energy: 0.410 local terms energy: -92.527025 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -24.648 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: 1 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -295.488909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.488909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.684727 (E_RNA) where: Base-Base interactions energy: -207.881 where: short stacking energy: -83.471 Base-Backbone interact. energy: -0.706 local terms energy: -87.097667 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -281.042928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.042928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.042928 (E_RNA) where: Base-Base interactions energy: -209.336 where: short stacking energy: -76.789 Base-Backbone interact. energy: -0.564 local terms energy: -71.143377 where: bonds (distance) C4'-P energy: -6.579 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -243.835822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.835822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.965528 (E_RNA) where: Base-Base interactions energy: -173.422 where: short stacking energy: -59.288 Base-Backbone interact. energy: 1.343 local terms energy: -71.886401 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -10.036 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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -342.681290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.681290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.735382 (E_RNA) where: Base-Base interactions energy: -246.883 where: short stacking energy: -100.176 Base-Backbone interact. energy: 1.223 local terms energy: -97.075380 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -25.599 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: 351 Temperature: 0.964286 Total energy: -313.479668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.479668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579093 (E_RNA) where: Base-Base interactions energy: -221.386 where: short stacking energy: -81.370 Base-Backbone interact. energy: 1.955 local terms energy: -94.148088 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -22.569 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: 351 Temperature: 1.028571 Total energy: -313.846639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.846639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.037640 (E_RNA) where: Base-Base interactions energy: -230.351 where: short stacking energy: -84.278 Base-Backbone interact. energy: -0.047 local terms energy: -83.639321 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -21.990 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: 6 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -317.282446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.282446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.360435 (E_RNA) where: Base-Base interactions energy: -230.466 where: short stacking energy: -89.447 Base-Backbone interact. energy: -0.416 local terms energy: -86.478485 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -306.774762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.774762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.912615 (E_RNA) where: Base-Base interactions energy: -220.252 where: short stacking energy: -86.255 Base-Backbone interact. energy: -0.143 local terms energy: -86.518093 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -297.418889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.418889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.550819 (E_RNA) where: Base-Base interactions energy: -211.937 where: short stacking energy: -79.180 Base-Backbone interact. energy: -1.338 local terms energy: -84.276124 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -20.685 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: 1 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -294.689201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.689201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.826336 (E_RNA) where: Base-Base interactions energy: -222.665 where: short stacking energy: -90.174 Base-Backbone interact. energy: -0.594 local terms energy: -71.567533 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -0.769 tors. eta vs tors. theta energy: -24.411 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: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -244.138922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.138922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.696961 (E_RNA) where: Base-Base interactions energy: -171.850 where: short stacking energy: -66.179 Base-Backbone interact. energy: 0.091 local terms energy: -72.937742 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -15.010 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: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -326.566980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.566980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.728243 (E_RNA) where: Base-Base interactions energy: -231.284 where: short stacking energy: -93.449 Base-Backbone interact. energy: -1.423 local terms energy: -94.021604 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -25.200 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: 5 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -338.465092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.465092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.472306 (E_RNA) where: Base-Base interactions energy: -242.612 where: short stacking energy: -97.354 Base-Backbone interact. energy: 0.207 local terms energy: -96.067179 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -25.411 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: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -322.511694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.511694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.531879 (E_RNA) where: Base-Base interactions energy: -237.984 where: short stacking energy: -94.185 Base-Backbone interact. energy: -0.371 local terms energy: -84.176637 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -311.667272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.667272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.805325 (E_RNA) where: Base-Base interactions energy: -231.445 where: short stacking energy: -90.601 Base-Backbone interact. energy: -0.322 local terms energy: -80.039135 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -304.046126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.046126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.178816 (E_RNA) where: Base-Base interactions energy: -221.626 where: short stacking energy: -86.872 Base-Backbone interact. energy: -0.765 local terms energy: -81.787119 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -17.502 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: 4 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -307.578294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.578294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.626568 (E_RNA) where: Base-Base interactions energy: -225.885 where: short stacking energy: -87.691 Base-Backbone interact. energy: -0.407 local terms energy: -81.334631 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -8.299 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -22.910 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: 1 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -261.512753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.512753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.852882 (E_RNA) where: Base-Base interactions energy: -190.082 where: short stacking energy: -73.287 Base-Backbone interact. energy: -0.534 local terms energy: -71.236741 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -14.834 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: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -245.331221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.331221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.426822 (E_RNA) where: Base-Base interactions energy: -182.591 where: short stacking energy: -67.714 Base-Backbone interact. energy: 0.238 local terms energy: -63.073936 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -311.805248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.805248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.835729 (E_RNA) where: Base-Base interactions energy: -214.613 where: short stacking energy: -78.267 Base-Backbone interact. energy: 0.632 local terms energy: -97.855231 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -329.437040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.437040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.446434 (E_RNA) where: Base-Base interactions energy: -243.006 where: short stacking energy: -89.247 Base-Backbone interact. energy: 0.369 local terms energy: -86.809087 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -23.712 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -336.983653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.983653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.254952 (E_RNA) where: Base-Base interactions energy: -243.377 where: short stacking energy: -99.391 Base-Backbone interact. energy: 0.139 local terms energy: -94.016591 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -25.744 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: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -311.348237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.348237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.379903 (E_RNA) where: Base-Base interactions energy: -222.176 where: short stacking energy: -86.571 Base-Backbone interact. energy: -0.628 local terms energy: -88.575869 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -21.148 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: 8 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -309.726078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.726078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.875501 (E_RNA) where: Base-Base interactions energy: -224.930 where: short stacking energy: -87.480 Base-Backbone interact. energy: 0.948 local terms energy: -85.893314 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -27.671 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: 1 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -283.885365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.885365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.922044 (E_RNA) where: Base-Base interactions energy: -196.327 where: short stacking energy: -68.400 Base-Backbone interact. energy: 0.288 local terms energy: -87.883770 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -16.333 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: 4 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -318.389954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.389954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.631066 (E_RNA) where: Base-Base interactions energy: -229.193 where: short stacking energy: -91.680 Base-Backbone interact. energy: -0.674 local terms energy: -88.764539 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -235.652727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.652727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.820545 (E_RNA) where: Base-Base interactions energy: -157.213 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.884 local terms energy: -77.723141 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -339.486583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.486583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.625238 (E_RNA) where: Base-Base interactions energy: -244.837 where: short stacking energy: -94.862 Base-Backbone interact. energy: -0.447 local terms energy: -94.341182 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -305.265097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.265097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.272601 (E_RNA) where: Base-Base interactions energy: -217.372 where: short stacking energy: -88.094 Base-Backbone interact. energy: -1.217 local terms energy: -86.683397 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -18.333 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: 354 Temperature: 1.028571 Total energy: -314.951583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.951583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.151752 (E_RNA) where: Base-Base interactions energy: -222.934 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.242 local terms energy: -91.975620 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -309.783080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.783080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.882319 (E_RNA) where: Base-Base interactions energy: -217.857 where: short stacking energy: -80.385 Base-Backbone interact. energy: -0.851 local terms energy: -91.174698 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -20.723 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: 1 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -288.747312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.747312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.814450 (E_RNA) where: Base-Base interactions energy: -205.799 where: short stacking energy: -73.546 Base-Backbone interact. energy: -0.517 local terms energy: -82.498613 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -283.690411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.690411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.778765 (E_RNA) where: Base-Base interactions energy: -211.513 where: short stacking energy: -75.121 Base-Backbone interact. energy: -0.429 local terms energy: -71.836162 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -2.348 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -305.471333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.471333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.772752 (E_RNA) where: Base-Base interactions energy: -225.375 where: short stacking energy: -89.386 Base-Backbone interact. energy: -0.936 local terms energy: -79.461932 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -9.719 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -22.252 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: 354 Temperature: 1.350000 Total energy: -213.016467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.016467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.467341 (E_RNA) where: Base-Base interactions energy: -153.244 where: short stacking energy: -52.226 Base-Backbone interact. energy: -0.385 local terms energy: -59.837961 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -342.270669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.270669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.365886 (E_RNA) where: Base-Base interactions energy: -245.588 where: short stacking energy: -93.552 Base-Backbone interact. energy: -0.315 local terms energy: -96.462970 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -26.048 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: 355 Temperature: 0.964286 Total energy: -320.613334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.613334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.741072 (E_RNA) where: Base-Base interactions energy: -230.640 where: short stacking energy: -91.355 Base-Backbone interact. energy: -0.287 local terms energy: -89.814261 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -19.004 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: 7 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -298.341122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.341122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.566323 (E_RNA) where: Base-Base interactions energy: -217.854 where: short stacking energy: -84.682 Base-Backbone interact. energy: -0.614 local terms energy: -80.097969 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -305.172650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.172650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.204370 (E_RNA) where: Base-Base interactions energy: -219.208 where: short stacking energy: -82.251 Base-Backbone interact. energy: -0.517 local terms energy: -85.479062 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -20.149 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: 3 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -309.492159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.492159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.538927 (E_RNA) where: Base-Base interactions energy: -227.376 where: short stacking energy: -88.142 Base-Backbone interact. energy: -0.538 local terms energy: -81.624489 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -309.284105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.284105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.350761 (E_RNA) where: Base-Base interactions energy: -228.555 where: short stacking energy: -90.798 Base-Backbone interact. energy: -0.883 local terms energy: -79.913105 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -11.328 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -275.174273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.174273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.270685 (E_RNA) where: Base-Base interactions energy: -190.548 where: short stacking energy: -81.728 Base-Backbone interact. energy: -0.604 local terms energy: -84.118586 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -20.777 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -242.853164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.853164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.178806 (E_RNA) where: Base-Base interactions energy: -172.161 where: short stacking energy: -61.756 Base-Backbone interact. energy: -0.913 local terms energy: -70.105184 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -349.257887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.257887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.413190 (E_RNA) where: Base-Base interactions energy: -243.380 where: short stacking energy: -97.123 Base-Backbone interact. energy: -0.211 local terms energy: -105.822062 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -330.506146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.506146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.693905 (E_RNA) where: Base-Base interactions energy: -238.914 where: short stacking energy: -98.518 Base-Backbone interact. energy: -1.029 local terms energy: -90.751138 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -11.072 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -24.832 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: 1 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -317.292709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.292709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.383969 (E_RNA) where: Base-Base interactions energy: -229.923 where: short stacking energy: -98.297 Base-Backbone interact. energy: -0.548 local terms energy: -86.912908 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -22.246 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: 7 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -301.781843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.781843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.084206 (E_RNA) where: Base-Base interactions energy: -209.935 where: short stacking energy: -81.912 Base-Backbone interact. energy: -0.383 local terms energy: -91.766811 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -20.977 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: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -308.196604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.196604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.329837 (E_RNA) where: Base-Base interactions energy: -213.358 where: short stacking energy: -82.522 Base-Backbone interact. energy: -0.550 local terms energy: -94.421430 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -22.798 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: 4 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -283.354002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.354002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.445095 (E_RNA) where: Base-Base interactions energy: -211.486 where: short stacking energy: -87.723 Base-Backbone interact. energy: -0.157 local terms energy: -71.802174 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -21.519 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: 2 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -234.092277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.092277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.110714 (E_RNA) where: Base-Base interactions energy: -167.281 where: short stacking energy: -63.506 Base-Backbone interact. energy: -0.476 local terms energy: -66.353156 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -281.589873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.589873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.622838 (E_RNA) where: Base-Base interactions energy: -202.761 where: short stacking energy: -75.637 Base-Backbone interact. energy: -0.962 local terms energy: -77.899643 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -15.411 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -326.093395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.093395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.113649 (E_RNA) where: Base-Base interactions energy: -227.568 where: short stacking energy: -87.688 Base-Backbone interact. energy: -0.428 local terms energy: -98.117518 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -21.698 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: 357 Temperature: 0.964286 Total energy: -326.925930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.925930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.006187 (E_RNA) where: Base-Base interactions energy: -230.734 where: short stacking energy: -87.366 Base-Backbone interact. energy: 1.661 local terms energy: -97.933979 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -22.240 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: 5 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -335.084284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.084284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.097224 (E_RNA) where: Base-Base interactions energy: -236.477 where: short stacking energy: -89.586 Base-Backbone interact. energy: -0.878 local terms energy: -97.742466 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -24.099 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: 357 Temperature: 1.092857 Total energy: -331.163381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.163381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.212349 (E_RNA) where: Base-Base interactions energy: -237.001 where: short stacking energy: -88.164 Base-Backbone interact. energy: -1.248 local terms energy: -92.963099 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -22.374 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: 357 Temperature: 1.157143 Total energy: -304.491076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.491076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.581855 (E_RNA) where: Base-Base interactions energy: -215.624 where: short stacking energy: -80.587 Base-Backbone interact. energy: 0.156 local terms energy: -89.114116 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -20.114 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: 357 Temperature: 1.221429 Total energy: -280.202110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.202110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.275915 (E_RNA) where: Base-Base interactions energy: -197.985 where: short stacking energy: -76.514 Base-Backbone interact. energy: -0.537 local terms energy: -81.754492 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -18.667 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: 2 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -259.464101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.464101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.527895 (E_RNA) where: Base-Base interactions energy: -189.246 where: short stacking energy: -71.551 Base-Backbone interact. energy: 0.265 local terms energy: -70.546349 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -14.309 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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -285.001212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.001212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.155497 (E_RNA) where: Base-Base interactions energy: -208.600 where: short stacking energy: -79.526 Base-Backbone interact. energy: -1.016 local terms energy: -75.538886 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -328.334513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.334513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.539738 (E_RNA) where: Base-Base interactions energy: -229.900 where: short stacking energy: -95.846 Base-Backbone interact. energy: -1.177 local terms energy: -97.462383 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -320.492169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.492169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.570729 (E_RNA) where: Base-Base interactions energy: -234.183 where: short stacking energy: -93.407 Base-Backbone interact. energy: -0.547 local terms energy: -85.840484 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -19.738 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: 3 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -324.364996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.364996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.388324 (E_RNA) where: Base-Base interactions energy: -236.417 where: short stacking energy: -97.532 Base-Backbone interact. energy: -0.513 local terms energy: -87.458106 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -22.946 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: 358 Temperature: 1.092857 Total energy: -314.315191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.315191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.375068 (E_RNA) where: Base-Base interactions energy: -216.820 where: short stacking energy: -79.121 Base-Backbone interact. energy: -0.847 local terms energy: -96.707167 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -20.320 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: 4 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -317.351035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.351035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.491032 (E_RNA) where: Base-Base interactions energy: -227.435 where: short stacking energy: -91.406 Base-Backbone interact. energy: -1.034 local terms energy: -89.022189 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -20.446 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: 7 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -308.380219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.380219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.412032 (E_RNA) where: Base-Base interactions energy: -216.856 where: short stacking energy: -81.051 Base-Backbone interact. energy: -1.346 local terms energy: -90.209997 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -22.972 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: 358 Temperature: 1.285714 Total energy: -279.099991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.099991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.270525 (E_RNA) where: Base-Base interactions energy: -200.480 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.088 local terms energy: -78.702875 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -19.666 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: 358 Temperature: 1.350000 Total energy: -267.407902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.407902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.463713 (E_RNA) where: Base-Base interactions energy: -192.980 where: short stacking energy: -69.427 Base-Backbone interact. energy: -0.360 local terms energy: -74.124581 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -339.292631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.292631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.350035 (E_RNA) where: Base-Base interactions energy: -237.675 where: short stacking energy: -98.663 Base-Backbone interact. energy: -0.595 local terms energy: -101.080069 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -326.626773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.626773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.637523 (E_RNA) where: Base-Base interactions energy: -235.095 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.676 local terms energy: -90.866184 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -23.152 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: 6 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -310.108602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.108602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.153345 (E_RNA) where: Base-Base interactions energy: -217.891 where: short stacking energy: -82.530 Base-Backbone interact. energy: -0.569 local terms energy: -91.693458 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -330.516374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.516374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.617123 (E_RNA) where: Base-Base interactions energy: -233.951 where: short stacking energy: -90.256 Base-Backbone interact. energy: -0.800 local terms energy: -95.866677 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -311.906465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.906465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.324046 (E_RNA) where: Base-Base interactions energy: -227.864 where: short stacking energy: -91.199 Base-Backbone interact. energy: 1.114 local terms energy: -85.574957 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -295.718054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.718054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.911985 (E_RNA) where: Base-Base interactions energy: -209.992 where: short stacking energy: -80.917 Base-Backbone interact. energy: 5.442 local terms energy: -91.361998 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -22.452 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: 8 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -294.226747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.226747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.248356 (E_RNA) where: Base-Base interactions energy: -217.874 where: short stacking energy: -76.979 Base-Backbone interact. energy: -0.714 local terms energy: -75.659735 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -251.345040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.345040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.510552 (E_RNA) where: Base-Base interactions energy: -176.256 where: short stacking energy: -59.314 Base-Backbone interact. energy: 1.286 local terms energy: -76.540327 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -16.412 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -333.072027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.072027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.108303 (E_RNA) where: Base-Base interactions energy: -240.132 where: short stacking energy: -96.559 Base-Backbone interact. energy: 1.374 local terms energy: -94.350519 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -24.135 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: 360 Temperature: 0.964286 Total energy: -338.999246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.999246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.163746 (E_RNA) where: Base-Base interactions energy: -247.511 where: short stacking energy: -98.707 Base-Backbone interact. energy: -0.828 local terms energy: -90.824798 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -21.504 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: 4 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -314.235971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.235971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.282075 (E_RNA) where: Base-Base interactions energy: -233.742 where: short stacking energy: -88.797 Base-Backbone interact. energy: -0.429 local terms energy: -80.111611 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -20.256 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: 6 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -317.203704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.203704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.203704 (E_RNA) where: Base-Base interactions energy: -226.661 where: short stacking energy: -85.819 Base-Backbone interact. energy: -1.097 local terms energy: -89.446013 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -303.602332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.602332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.934989 (E_RNA) where: Base-Base interactions energy: -219.112 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.505 local terms energy: -84.317689 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -21.513 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: 360 Temperature: 1.221429 Total energy: -313.572522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.572522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.726911 (E_RNA) where: Base-Base interactions energy: -229.607 where: short stacking energy: -85.692 Base-Backbone interact. energy: -0.892 local terms energy: -83.227755 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -21.225 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: 360 Temperature: 1.285714 Total energy: -278.949609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.949609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.207621 (E_RNA) where: Base-Base interactions energy: -201.075 where: short stacking energy: -76.333 Base-Backbone interact. energy: -0.618 local terms energy: -77.514618 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -16.138 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: 360 Temperature: 1.350000 Total energy: -287.691871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.691871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.944612 (E_RNA) where: Base-Base interactions energy: -212.134 where: short stacking energy: -85.706 Base-Backbone interact. energy: -0.296 local terms energy: -75.514850 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -22.600 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: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -335.548899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.548899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.732428 (E_RNA) where: Base-Base interactions energy: -240.131 where: short stacking energy: -95.611 Base-Backbone interact. energy: -0.385 local terms energy: -95.216533 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -25.575 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: 3 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -342.378884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.378884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.411036 (E_RNA) where: Base-Base interactions energy: -241.113 where: short stacking energy: -103.020 Base-Backbone interact. energy: 0.038 local terms energy: -101.335270 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -23.947 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: 4 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -316.105107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.105107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.275217 (E_RNA) where: Base-Base interactions energy: -227.236 where: short stacking energy: -84.695 Base-Backbone interact. energy: -1.119 local terms energy: -87.919770 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -20.202 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: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -303.978779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.978779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.017431 (E_RNA) where: Base-Base interactions energy: -219.779 where: short stacking energy: -83.637 Base-Backbone interact. energy: -0.050 local terms energy: -84.188833 where: bonds (distance) C4'-P energy: -8.711 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -19.588 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: 6 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -317.213925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.213925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.485636 (E_RNA) where: Base-Base interactions energy: -229.290 where: short stacking energy: -92.211 Base-Backbone interact. energy: -0.211 local terms energy: -87.984618 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -23.669 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: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -272.738312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.738312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.822863 (E_RNA) where: Base-Base interactions energy: -183.025 where: short stacking energy: -66.813 Base-Backbone interact. energy: -0.789 local terms energy: -89.009605 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -308.919880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.919880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.067264 (E_RNA) where: Base-Base interactions energy: -231.875 where: short stacking energy: -86.679 Base-Backbone interact. energy: -0.625 local terms energy: -76.567276 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -272.158625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.158625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.211543 (E_RNA) where: Base-Base interactions energy: -196.177 where: short stacking energy: -71.625 Base-Backbone interact. energy: -0.513 local terms energy: -75.521392 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -328.845297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.845297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.989142 (E_RNA) where: Base-Base interactions energy: -231.956 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.655 local terms energy: -96.377594 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -22.244 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: 3 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -322.388269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.388269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.522575 (E_RNA) where: Base-Base interactions energy: -231.252 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.421 local terms energy: -90.849491 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -22.261 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: 4 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -309.455005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.455005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.590032 (E_RNA) where: Base-Base interactions energy: -229.845 where: short stacking energy: -84.119 Base-Backbone interact. energy: -1.785 local terms energy: -77.960119 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -18.306 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: 7 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -304.643069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.643069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.837931 (E_RNA) where: Base-Base interactions energy: -211.034 where: short stacking energy: -83.366 Base-Backbone interact. energy: -1.211 local terms energy: -92.593149 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -24.290 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: 6 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -310.930765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.930765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.076195 (E_RNA) where: Base-Base interactions energy: -226.746 where: short stacking energy: -84.362 Base-Backbone interact. energy: -0.714 local terms energy: -83.615362 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -18.883 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -267.417435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.417435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.543574 (E_RNA) where: Base-Base interactions energy: -199.916 where: short stacking energy: -78.047 Base-Backbone interact. energy: -0.079 local terms energy: -67.549466 where: bonds (distance) C4'-P energy: -6.892 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -15.773 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: 362 Temperature: 1.285714 Total energy: -288.462369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.462369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.553681 (E_RNA) where: Base-Base interactions energy: -202.396 where: short stacking energy: -79.277 Base-Backbone interact. energy: -0.032 local terms energy: -86.126585 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -251.763198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.763198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.100516 (E_RNA) where: Base-Base interactions energy: -181.397 where: short stacking energy: -63.385 Base-Backbone interact. energy: -0.401 local terms energy: -70.301932 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -332.391303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.391303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.480731 (E_RNA) where: Base-Base interactions energy: -233.470 where: short stacking energy: -98.919 Base-Backbone interact. energy: -0.294 local terms energy: -98.716311 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -25.171 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: 363 Temperature: 0.964286 Total energy: -315.365621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.365621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.381371 (E_RNA) where: Base-Base interactions energy: -230.314 where: short stacking energy: -84.598 Base-Backbone interact. energy: 0.715 local terms energy: -85.783077 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -21.722 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: 4 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -303.927883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.927883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.226011 (E_RNA) where: Base-Base interactions energy: -224.370 where: short stacking energy: -80.356 Base-Backbone interact. energy: -1.946 local terms energy: -77.910411 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -19.099 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: 6 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -320.889873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.889873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.065573 (E_RNA) where: Base-Base interactions energy: -238.183 where: short stacking energy: -90.386 Base-Backbone interact. energy: 0.520 local terms energy: -83.402231 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -21.177 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: 7 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -303.347556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.347556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.355114 (E_RNA) where: Base-Base interactions energy: -219.393 where: short stacking energy: -87.646 Base-Backbone interact. energy: -1.076 local terms energy: -82.886793 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -292.551350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.551350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.627137 (E_RNA) where: Base-Base interactions energy: -221.487 where: short stacking energy: -88.761 Base-Backbone interact. energy: 0.446 local terms energy: -71.586179 where: bonds (distance) C4'-P energy: -10.430 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -21.865 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: 363 Temperature: 1.285714 Total energy: -263.271483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.271483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.526545 (E_RNA) where: Base-Base interactions energy: -191.255 where: short stacking energy: -66.342 Base-Backbone interact. energy: -0.679 local terms energy: -71.591847 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -15.043 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: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -275.521636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.521636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.863859 (E_RNA) where: Base-Base interactions energy: -189.880 where: short stacking energy: -67.710 Base-Backbone interact. energy: -0.547 local terms energy: -85.437244 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -18.843 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: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -329.151152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.151152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.451198 (E_RNA) where: Base-Base interactions energy: -233.755 where: short stacking energy: -95.286 Base-Backbone interact. energy: -0.182 local terms energy: -95.513632 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -336.214980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.214980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.385739 (E_RNA) where: Base-Base interactions energy: -238.595 where: short stacking energy: -85.656 Base-Backbone interact. energy: -1.439 local terms energy: -96.351508 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -26.420 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: 6 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -309.883008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.883008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.973443 (E_RNA) where: Base-Base interactions energy: -224.042 where: short stacking energy: -77.061 Base-Backbone interact. energy: -0.483 local terms energy: -85.448577 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -316.708058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.708058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.708058 (E_RNA) where: Base-Base interactions energy: -232.568 where: short stacking energy: -86.129 Base-Backbone interact. energy: -0.234 local terms energy: -83.906305 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -298.005172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.005172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.180054 (E_RNA) where: Base-Base interactions energy: -212.028 where: short stacking energy: -78.557 Base-Backbone interact. energy: -0.241 local terms energy: -85.911021 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -21.003 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: 5 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -312.221269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.221269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.262848 (E_RNA) where: Base-Base interactions energy: -224.545 where: short stacking energy: -89.593 Base-Backbone interact. energy: -0.888 local terms energy: -86.830084 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -11.802 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -265.802871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.802871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.956665 (E_RNA) where: Base-Base interactions energy: -192.806 where: short stacking energy: -64.409 Base-Backbone interact. energy: -0.119 local terms energy: -73.032364 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -18.336 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: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -246.110926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.110926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.303847 (E_RNA) where: Base-Base interactions energy: -175.591 where: short stacking energy: -68.914 Base-Backbone interact. energy: -0.627 local terms energy: -70.086333 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -9.863 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -15.828 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -343.325352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.325352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.348520 (E_RNA) where: Base-Base interactions energy: -244.364 where: short stacking energy: -98.561 Base-Backbone interact. energy: -0.297 local terms energy: -98.686951 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -338.019598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.019598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.309167 (E_RNA) where: Base-Base interactions energy: -240.377 where: short stacking energy: -92.033 Base-Backbone interact. energy: 0.297 local terms energy: -98.229912 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -23.549 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -329.371569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.371569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.525051 (E_RNA) where: Base-Base interactions energy: -239.429 where: short stacking energy: -85.520 Base-Backbone interact. energy: -0.423 local terms energy: -89.672953 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -288.296892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.296892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.369008 (E_RNA) where: Base-Base interactions energy: -202.799 where: short stacking energy: -76.882 Base-Backbone interact. energy: -0.598 local terms energy: -84.971666 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -18.436 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: 4 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -296.477521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.477521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.590579 (E_RNA) where: Base-Base interactions energy: -219.019 where: short stacking energy: -87.442 Base-Backbone interact. energy: -0.788 local terms energy: -76.782867 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -299.212495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.212495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.414927 (E_RNA) where: Base-Base interactions energy: -212.247 where: short stacking energy: -87.178 Base-Backbone interact. energy: -1.066 local terms energy: -86.101804 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -19.857 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: 8 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -265.439067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.439067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.508133 (E_RNA) where: Base-Base interactions energy: -199.184 where: short stacking energy: -64.310 Base-Backbone interact. energy: -0.278 local terms energy: -66.045849 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -10.924 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: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -264.680460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.680460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.935396 (E_RNA) where: Base-Base interactions energy: -186.180 where: short stacking energy: -73.807 Base-Backbone interact. energy: -0.099 local terms energy: -78.656106 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -17.997 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: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -349.897887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.897887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.906991 (E_RNA) where: Base-Base interactions energy: -252.966 where: short stacking energy: -102.580 Base-Backbone interact. energy: -0.699 local terms energy: -96.241892 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -22.620 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: 366 Temperature: 0.964286 Total energy: -334.391484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.391484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.695957 (E_RNA) where: Base-Base interactions energy: -234.024 where: short stacking energy: -97.915 Base-Backbone interact. energy: -0.441 local terms energy: -100.231228 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -25.797 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: 7 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -299.414850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.414850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.490165 (E_RNA) where: Base-Base interactions energy: -215.279 where: short stacking energy: -82.261 Base-Backbone interact. energy: -0.857 local terms energy: -83.354503 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -18.425 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: 366 Temperature: 1.092857 Total energy: -333.197173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.197173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.242588 (E_RNA) where: Base-Base interactions energy: -239.413 where: short stacking energy: -92.986 Base-Backbone interact. energy: -0.940 local terms energy: -92.890107 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -24.028 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: 5 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -310.233386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.233386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.289561 (E_RNA) where: Base-Base interactions energy: -223.085 where: short stacking energy: -84.590 Base-Backbone interact. energy: 5.614 local terms energy: -92.818568 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -23.184 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: 366 Temperature: 1.221429 Total energy: -300.264297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.264297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.287836 (E_RNA) where: Base-Base interactions energy: -214.991 where: short stacking energy: -85.164 Base-Backbone interact. energy: -0.088 local terms energy: -85.208594 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -19.249 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: 2 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -260.357791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.357791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.597531 (E_RNA) where: Base-Base interactions energy: -185.190 where: short stacking energy: -69.419 Base-Backbone interact. energy: -0.438 local terms energy: -74.969911 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -8.486 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -250.908030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.908030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.214635 (E_RNA) where: Base-Base interactions energy: -173.555 where: short stacking energy: -65.807 Base-Backbone interact. energy: -0.257 local terms energy: -77.402863 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -17.719 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: 367 Temperature: 0.900000 Total energy: -346.841062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.841062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.910475 (E_RNA) where: Base-Base interactions energy: -247.115 where: short stacking energy: -104.091 Base-Backbone interact. energy: 1.845 local terms energy: -101.641106 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -329.316225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.316225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.430087 (E_RNA) where: Base-Base interactions energy: -229.205 where: short stacking energy: -98.652 Base-Backbone interact. energy: -0.850 local terms energy: -99.375084 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -25.947 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: 7 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -312.483923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.483923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.573273 (E_RNA) where: Base-Base interactions energy: -216.400 where: short stacking energy: -82.444 Base-Backbone interact. energy: 1.017 local terms energy: -97.190821 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -23.404 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: 367 Temperature: 1.092857 Total energy: -329.760284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.760284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.074979 (E_RNA) where: Base-Base interactions energy: -237.333 where: short stacking energy: -96.000 Base-Backbone interact. energy: -0.490 local terms energy: -92.252367 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -303.490105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.490105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.612931 (E_RNA) where: Base-Base interactions energy: -220.700 where: short stacking energy: -87.161 Base-Backbone interact. energy: 4.241 local terms energy: -87.153239 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -273.807313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.807313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.301298 (E_RNA) where: Base-Base interactions energy: -195.196 where: short stacking energy: -77.867 Base-Backbone interact. energy: 0.762 local terms energy: -79.867354 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -15.899 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: 4 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -277.913308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.913308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.078612 (E_RNA) where: Base-Base interactions energy: -200.889 where: short stacking energy: -79.270 Base-Backbone interact. energy: -0.133 local terms energy: -77.057065 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -235.358306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.358306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.462236 (E_RNA) where: Base-Base interactions energy: -166.174 where: short stacking energy: -68.237 Base-Backbone interact. energy: -0.242 local terms energy: -74.046531 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -15.315 Dist. restrs. and SS energy: 5.104 (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: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -344.210695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.210695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.327475 (E_RNA) where: Base-Base interactions energy: -249.716 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.522 local terms energy: -94.089494 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -332.806926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.806926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.918122 (E_RNA) where: Base-Base interactions energy: -240.606 where: short stacking energy: -93.378 Base-Backbone interact. energy: -0.564 local terms energy: -91.748068 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -24.849 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: 6 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -317.223333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.223333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.236399 (E_RNA) where: Base-Base interactions energy: -228.259 where: short stacking energy: -92.479 Base-Backbone interact. energy: 0.140 local terms energy: -89.117506 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -18.950 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: 368 Temperature: 1.092857 Total energy: -308.457043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.457043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.606108 (E_RNA) where: Base-Base interactions energy: -212.201 where: short stacking energy: -85.974 Base-Backbone interact. energy: 0.473 local terms energy: -96.878424 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -23.273 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: 5 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -308.080144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.080144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.229790 (E_RNA) where: Base-Base interactions energy: -223.069 where: short stacking energy: -88.638 Base-Backbone interact. energy: -0.454 local terms energy: -84.707417 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -21.267 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: 368 Temperature: 1.221429 Total energy: -277.803867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.803867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.919828 (E_RNA) where: Base-Base interactions energy: -202.661 where: short stacking energy: -77.580 Base-Backbone interact. energy: -0.062 local terms energy: -75.196627 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -17.559 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: 4 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -293.471223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.471223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.610618 (E_RNA) where: Base-Base interactions energy: -204.737 where: short stacking energy: -78.192 Base-Backbone interact. energy: 0.153 local terms energy: -89.026226 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -283.499018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.499018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.004864 (E_RNA) where: Base-Base interactions energy: -213.421 where: short stacking energy: -74.308 Base-Backbone interact. energy: 0.889 local terms energy: -71.473039 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -342.500499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.500499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.610465 (E_RNA) where: Base-Base interactions energy: -243.863 where: short stacking energy: -99.009 Base-Backbone interact. energy: -0.631 local terms energy: -98.116401 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -25.978 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: 6 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -327.298275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.298275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.337069 (E_RNA) where: Base-Base interactions energy: -245.019 where: short stacking energy: -100.778 Base-Backbone interact. energy: 1.878 local terms energy: -84.195952 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -20.826 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: 1 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -313.133738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.133738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.133738 (E_RNA) where: Base-Base interactions energy: -222.024 where: short stacking energy: -90.039 Base-Backbone interact. energy: -1.083 local terms energy: -90.026653 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -310.639552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.639552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.696254 (E_RNA) where: Base-Base interactions energy: -234.524 where: short stacking energy: -91.818 Base-Backbone interact. energy: -0.351 local terms energy: -75.821078 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -8.370 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -23.667 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: 7 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -304.115335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.115335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.210234 (E_RNA) where: Base-Base interactions energy: -215.866 where: short stacking energy: -84.163 Base-Backbone interact. energy: 1.356 local terms energy: -89.700156 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -23.114 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: 4 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -287.602735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.602735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.816973 (E_RNA) where: Base-Base interactions energy: -214.360 where: short stacking energy: -78.354 Base-Backbone interact. energy: 1.250 local terms energy: -74.707025 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -11.218 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -252.459676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.459676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.582343 (E_RNA) where: Base-Base interactions energy: -185.281 where: short stacking energy: -63.786 Base-Backbone interact. energy: -0.306 local terms energy: -66.995026 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -4.077 tors. eta vs tors. theta energy: -11.899 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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -283.085263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.085263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.155148 (E_RNA) where: Base-Base interactions energy: -204.658 where: short stacking energy: -82.383 Base-Backbone interact. energy: -1.019 local terms energy: -77.478144 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -338.993330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.993330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.030369 (E_RNA) where: Base-Base interactions energy: -240.404 where: short stacking energy: -95.778 Base-Backbone interact. energy: -0.465 local terms energy: -98.161355 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -25.524 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: 6 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -333.374655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.374655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.500876 (E_RNA) where: Base-Base interactions energy: -247.480 where: short stacking energy: -92.562 Base-Backbone interact. energy: 3.733 local terms energy: -89.753064 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -20.522 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: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -317.584868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.584868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.609539 (E_RNA) where: Base-Base interactions energy: -229.225 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.477 local terms energy: -87.907237 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -22.507 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: 1 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -301.933663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.933663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.035812 (E_RNA) where: Base-Base interactions energy: -210.983 where: short stacking energy: -84.595 Base-Backbone interact. energy: -0.575 local terms energy: -90.477674 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -22.690 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: 7 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -308.555436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.555436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.763758 (E_RNA) where: Base-Base interactions energy: -217.160 where: short stacking energy: -93.656 Base-Backbone interact. energy: 1.142 local terms energy: -92.745107 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -22.793 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: 4 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -289.824468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.824468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.824468 (E_RNA) where: Base-Base interactions energy: -209.375 where: short stacking energy: -77.242 Base-Backbone interact. energy: -0.314 local terms energy: -80.135399 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -296.106974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.106974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.186261 (E_RNA) where: Base-Base interactions energy: -212.351 where: short stacking energy: -79.579 Base-Backbone interact. energy: 0.844 local terms energy: -84.678429 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -24.719 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: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -238.533370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.533370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.110431 (E_RNA) where: Base-Base interactions energy: -166.385 where: short stacking energy: -58.228 Base-Backbone interact. energy: -0.406 local terms energy: -72.318716 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -12.815 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: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -336.749309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.749309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.805785 (E_RNA) where: Base-Base interactions energy: -237.999 where: short stacking energy: -97.667 Base-Backbone interact. energy: -1.629 local terms energy: -97.177931 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -25.060 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: 5 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -328.584200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.584200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.649377 (E_RNA) where: Base-Base interactions energy: -239.666 where: short stacking energy: -91.103 Base-Backbone interact. energy: -1.528 local terms energy: -87.455877 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -21.966 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: 6 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -333.740403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.740403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.825179 (E_RNA) where: Base-Base interactions energy: -244.207 where: short stacking energy: -100.099 Base-Backbone interact. energy: -0.268 local terms energy: -89.350979 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -21.422 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: 371 Temperature: 1.092857 Total energy: -317.254472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.254472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.478771 (E_RNA) where: Base-Base interactions energy: -230.918 where: short stacking energy: -97.368 Base-Backbone interact. energy: -1.221 local terms energy: -85.339509 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -307.677282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.677282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.754945 (E_RNA) where: Base-Base interactions energy: -209.121 where: short stacking energy: -73.638 Base-Backbone interact. energy: -0.765 local terms energy: -97.868900 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -25.504 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: 8 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -288.685146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.685146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.825221 (E_RNA) where: Base-Base interactions energy: -204.685 where: short stacking energy: -72.456 Base-Backbone interact. energy: -0.412 local terms energy: -83.728128 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -19.277 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: 4 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -275.014189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.014189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.205817 (E_RNA) where: Base-Base interactions energy: -193.353 where: short stacking energy: -73.803 Base-Backbone interact. energy: -0.460 local terms energy: -81.392067 where: bonds (distance) C4'-P energy: -8.153 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -16.067 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: 371 Temperature: 1.350000 Total energy: -268.228015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.228015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.378403 (E_RNA) where: Base-Base interactions energy: -190.878 where: short stacking energy: -75.385 Base-Backbone interact. energy: -0.164 local terms energy: -77.336354 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -19.075 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -326.973173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.973173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.036445 (E_RNA) where: Base-Base interactions energy: -239.025 where: short stacking energy: -90.404 Base-Backbone interact. energy: -0.035 local terms energy: -87.976049 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -22.715 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: 3 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -335.876455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.876455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.961972 (E_RNA) where: Base-Base interactions energy: -233.354 where: short stacking energy: -91.891 Base-Backbone interact. energy: -0.643 local terms energy: -101.964594 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -23.987 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: 1 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -309.315074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.315074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.392427 (E_RNA) where: Base-Base interactions energy: -218.969 where: short stacking energy: -85.570 Base-Backbone interact. energy: -0.149 local terms energy: -90.274677 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -314.967474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.967474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.207321 (E_RNA) where: Base-Base interactions energy: -231.138 where: short stacking energy: -83.783 Base-Backbone interact. energy: -0.460 local terms energy: -83.609101 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -20.268 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: 8 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -295.165788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.165788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.254512 (E_RNA) where: Base-Base interactions energy: -219.086 where: short stacking energy: -86.657 Base-Backbone interact. energy: 0.756 local terms energy: -76.923985 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -21.143 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: 372 Temperature: 1.221429 Total energy: -274.891305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.891305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.237998 (E_RNA) where: Base-Base interactions energy: -196.418 where: short stacking energy: -67.081 Base-Backbone interact. energy: -0.188 local terms energy: -78.632014 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -267.321856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.321856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.502731 (E_RNA) where: Base-Base interactions energy: -190.498 where: short stacking energy: -76.575 Base-Backbone interact. energy: -0.372 local terms energy: -76.632738 where: bonds (distance) C4'-P energy: -10.289 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -18.689 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: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -266.860357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.860357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.998315 (E_RNA) where: Base-Base interactions energy: -195.271 where: short stacking energy: -67.767 Base-Backbone interact. energy: 1.280 local terms energy: -73.007917 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -16.947 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -335.779029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.779029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.861127 (E_RNA) where: Base-Base interactions energy: -232.464 where: short stacking energy: -88.612 Base-Backbone interact. energy: -0.858 local terms energy: -102.539488 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -20.606 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: 3 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -336.187419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.187419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.222205 (E_RNA) where: Base-Base interactions energy: -248.145 where: short stacking energy: -94.941 Base-Backbone interact. energy: -0.727 local terms energy: -87.350138 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -25.820 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: 1 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -306.964709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.964709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.191819 (E_RNA) where: Base-Base interactions energy: -218.891 where: short stacking energy: -81.448 Base-Backbone interact. energy: -0.736 local terms energy: -87.565124 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -19.424 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: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -325.470083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.470083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.482665 (E_RNA) where: Base-Base interactions energy: -243.873 where: short stacking energy: -96.298 Base-Backbone interact. energy: -0.795 local terms energy: -80.814470 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -19.573 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: 8 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -304.261656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.261656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.369184 (E_RNA) where: Base-Base interactions energy: -221.636 where: short stacking energy: -86.564 Base-Backbone interact. energy: -1.473 local terms energy: -81.260371 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -288.014524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.014524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.615199 (E_RNA) where: Base-Base interactions energy: -203.373 where: short stacking energy: -77.020 Base-Backbone interact. energy: -0.832 local terms energy: -84.410778 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -268.057122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.057122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.161899 (E_RNA) where: Base-Base interactions energy: -190.292 where: short stacking energy: -68.257 Base-Backbone interact. energy: -1.479 local terms energy: -76.390804 where: bonds (distance) C4'-P energy: -8.612 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -16.762 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: 373 Temperature: 1.350000 Total energy: -281.397132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.397132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.125828 (E_RNA) where: Base-Base interactions energy: -191.848 where: short stacking energy: -69.183 Base-Backbone interact. energy: 0.541 local terms energy: -90.818313 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 0.729 (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: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -342.655311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.655311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.661097 (E_RNA) where: Base-Base interactions energy: -241.958 where: short stacking energy: -102.427 Base-Backbone interact. energy: 1.053 local terms energy: -101.755771 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -26.970 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: 374 Temperature: 0.964286 Total energy: -321.342929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.342929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.723181 (E_RNA) where: Base-Base interactions energy: -235.392 where: short stacking energy: -95.147 Base-Backbone interact. energy: -1.265 local terms energy: -85.065688 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -20.389 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: 6 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -337.119863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.119863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.142006 (E_RNA) where: Base-Base interactions energy: -239.994 where: short stacking energy: -100.537 Base-Backbone interact. energy: -0.857 local terms energy: -96.290739 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -24.505 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: 1 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -299.214636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.214636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.293355 (E_RNA) where: Base-Base interactions energy: -211.634 where: short stacking energy: -79.943 Base-Backbone interact. energy: -0.320 local terms energy: -87.339395 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -19.990 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: 374 Temperature: 1.157143 Total energy: -289.949268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.949268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.200961 (E_RNA) where: Base-Base interactions energy: -206.633 where: short stacking energy: -77.174 Base-Backbone interact. energy: -0.732 local terms energy: -82.835648 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -14.742 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: 8 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -300.315599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.315599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.352711 (E_RNA) where: Base-Base interactions energy: -210.548 where: short stacking energy: -77.021 Base-Backbone interact. energy: -0.272 local terms energy: -89.532134 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -23.902 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: 4 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -269.397446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.397446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.470235 (E_RNA) where: Base-Base interactions energy: -203.952 where: short stacking energy: -80.649 Base-Backbone interact. energy: 2.251 local terms energy: -67.768791 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -13.881 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: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -262.505870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.505870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.556903 (E_RNA) where: Base-Base interactions energy: -191.781 where: short stacking energy: -73.896 Base-Backbone interact. energy: -0.266 local terms energy: -70.509478 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -9.920 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -19.762 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: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -334.323446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.323446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.648294 (E_RNA) where: Base-Base interactions energy: -238.111 where: short stacking energy: -99.554 Base-Backbone interact. energy: 0.378 local terms energy: -96.916118 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -23.851 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: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -328.355884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.355884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.416143 (E_RNA) where: Base-Base interactions energy: -230.834 where: short stacking energy: -86.524 Base-Backbone interact. energy: -0.549 local terms energy: -97.034064 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -26.112 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: 5 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -317.959660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.959660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.979632 (E_RNA) where: Base-Base interactions energy: -229.415 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.715 local terms energy: -87.849908 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -21.906 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: 7 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -292.217265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.217265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.327652 (E_RNA) where: Base-Base interactions energy: -214.618 where: short stacking energy: -77.578 Base-Backbone interact. energy: -0.220 local terms energy: -77.489253 where: bonds (distance) C4'-P energy: -6.179 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -16.053 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: 1 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -280.560033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.560033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.733446 (E_RNA) where: Base-Base interactions energy: -194.592 where: short stacking energy: -78.756 Base-Backbone interact. energy: 3.023 local terms energy: -89.165022 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -287.019279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.019279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.288010 (E_RNA) where: Base-Base interactions energy: -210.329 where: short stacking energy: -84.373 Base-Backbone interact. energy: -1.592 local terms energy: -75.366745 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -298.026790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.026790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.079760 (E_RNA) where: Base-Base interactions energy: -213.843 where: short stacking energy: -89.286 Base-Backbone interact. energy: -0.501 local terms energy: -83.735790 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -22.835 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: 375 Temperature: 1.350000 Total energy: -257.844561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.844561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.082287 (E_RNA) where: Base-Base interactions energy: -186.102 where: short stacking energy: -72.818 Base-Backbone interact. energy: -0.972 local terms energy: -71.008046 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -8.069 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -19.091 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -337.037073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.037073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.041154 (E_RNA) where: Base-Base interactions energy: -233.898 where: short stacking energy: -95.826 Base-Backbone interact. energy: -0.604 local terms energy: -102.538908 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -25.975 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: 376 Temperature: 0.964286 Total energy: -326.733834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.733834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.988396 (E_RNA) where: Base-Base interactions energy: -235.201 where: short stacking energy: -103.152 Base-Backbone interact. energy: -2.390 local terms energy: -89.397409 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -23.873 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: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -329.397630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.397630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.431527 (E_RNA) where: Base-Base interactions energy: -241.159 where: short stacking energy: -98.350 Base-Backbone interact. energy: -0.309 local terms energy: -87.964087 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -25.094 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: 376 Temperature: 1.092857 Total energy: -289.575103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.575103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.661139 (E_RNA) where: Base-Base interactions energy: -208.431 where: short stacking energy: -80.999 Base-Backbone interact. energy: -1.521 local terms energy: -79.708994 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -288.749410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.749410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.298841 (E_RNA) where: Base-Base interactions energy: -201.313 where: short stacking energy: -83.787 Base-Backbone interact. energy: -0.257 local terms energy: -87.729349 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -16.639 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: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -294.887370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.887370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.009365 (E_RNA) where: Base-Base interactions energy: -208.393 where: short stacking energy: -75.395 Base-Backbone interact. energy: -0.999 local terms energy: -85.616938 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -307.811551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.811551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.283828 (E_RNA) where: Base-Base interactions energy: -226.802 where: short stacking energy: -92.116 Base-Backbone interact. energy: -0.954 local terms energy: -80.528239 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -22.436 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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -277.805577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.805577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.007298 (E_RNA) where: Base-Base interactions energy: -196.972 where: short stacking energy: -73.960 Base-Backbone interact. energy: -0.044 local terms energy: -80.990922 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -356.331631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.331631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.376174 (E_RNA) where: Base-Base interactions energy: -248.481 where: short stacking energy: -97.084 Base-Backbone interact. energy: -0.556 local terms energy: -107.339800 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -25.867 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: 377 Temperature: 0.964286 Total energy: -335.917255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.917255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.918097 (E_RNA) where: Base-Base interactions energy: -235.087 where: short stacking energy: -94.574 Base-Backbone interact. energy: -0.442 local terms energy: -100.388888 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -318.814071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.814071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.098544 (E_RNA) where: Base-Base interactions energy: -224.893 where: short stacking energy: -95.786 Base-Backbone interact. energy: 0.420 local terms energy: -94.626056 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -27.928 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: 4 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -306.776896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.776896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.909532 (E_RNA) where: Base-Base interactions energy: -220.775 where: short stacking energy: -86.019 Base-Backbone interact. energy: -0.426 local terms energy: -85.708017 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -282.168206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.168206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.301932 (E_RNA) where: Base-Base interactions energy: -208.988 where: short stacking energy: -75.017 Base-Backbone interact. energy: -0.128 local terms energy: -73.185457 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -308.051351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.051351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.224312 (E_RNA) where: Base-Base interactions energy: -217.655 where: short stacking energy: -86.673 Base-Backbone interact. energy: -0.826 local terms energy: -89.743366 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -25.134 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: 1 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -291.176868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.176868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.336771 (E_RNA) where: Base-Base interactions energy: -211.924 where: short stacking energy: -85.529 Base-Backbone interact. energy: -1.804 local terms energy: -77.608411 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -20.442 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: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -255.844593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.844593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.946626 (E_RNA) where: Base-Base interactions energy: -192.765 where: short stacking energy: -72.808 Base-Backbone interact. energy: -1.107 local terms energy: -62.074387 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -13.350 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -351.034250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.034250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.115703 (E_RNA) where: Base-Base interactions energy: -251.548 where: short stacking energy: -98.930 Base-Backbone interact. energy: -0.420 local terms energy: -99.147676 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -23.662 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: 5 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -330.513899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.513899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.516057 (E_RNA) where: Base-Base interactions energy: -233.156 where: short stacking energy: -95.802 Base-Backbone interact. energy: -0.871 local terms energy: -96.490019 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -22.511 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: 378 Temperature: 1.028571 Total energy: -323.474241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.474241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.636554 (E_RNA) where: Base-Base interactions energy: -225.821 where: short stacking energy: -91.757 Base-Backbone interact. energy: -0.574 local terms energy: -97.241810 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -29.376 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: 4 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -309.588277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.588277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.989081 (E_RNA) where: Base-Base interactions energy: -219.105 where: short stacking energy: -88.774 Base-Backbone interact. energy: 0.484 local terms energy: -91.368129 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -22.806 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: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -318.139094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.139094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.225395 (E_RNA) where: Base-Base interactions energy: -229.976 where: short stacking energy: -88.440 Base-Backbone interact. energy: 0.653 local terms energy: -88.902501 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -20.312 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: 7 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -281.162367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.162367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.325440 (E_RNA) where: Base-Base interactions energy: -208.827 where: short stacking energy: -80.050 Base-Backbone interact. energy: 1.134 local terms energy: -73.632375 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -18.556 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: 1 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -280.276484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.276484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.459612 (E_RNA) where: Base-Base interactions energy: -198.177 where: short stacking energy: -75.924 Base-Backbone interact. energy: -0.331 local terms energy: -81.951699 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -16.729 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: 378 Temperature: 1.350000 Total energy: -226.563331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.563331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.222329 (E_RNA) where: Base-Base interactions energy: -164.717 where: short stacking energy: -67.726 Base-Backbone interact. energy: -0.253 local terms energy: -62.251575 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -10.329 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -347.734684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.734684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.804239 (E_RNA) where: Base-Base interactions energy: -248.673 where: short stacking energy: -95.135 Base-Backbone interact. energy: -0.526 local terms energy: -98.605620 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -327.325317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.325317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.390301 (E_RNA) where: Base-Base interactions energy: -225.618 where: short stacking energy: -96.277 Base-Backbone interact. energy: -0.559 local terms energy: -101.212951 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -22.351 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: 5 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -318.838385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.838385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.974587 (E_RNA) where: Base-Base interactions energy: -236.466 where: short stacking energy: -99.540 Base-Backbone interact. energy: -0.202 local terms energy: -82.307179 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -20.657 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: 8 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -305.884803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.884803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.937780 (E_RNA) where: Base-Base interactions energy: -219.027 where: short stacking energy: -84.628 Base-Backbone interact. energy: -0.346 local terms energy: -86.565060 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -21.146 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: 4 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -290.716341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.716341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.092844 (E_RNA) where: Base-Base interactions energy: -209.937 where: short stacking energy: -90.295 Base-Backbone interact. energy: -0.338 local terms energy: -80.818221 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -18.267 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -283.785166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.785166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.791999 (E_RNA) where: Base-Base interactions energy: -198.157 where: short stacking energy: -68.580 Base-Backbone interact. energy: -1.260 local terms energy: -84.375135 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -20.437 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: 1 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -290.353228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.353228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.451135 (E_RNA) where: Base-Base interactions energy: -207.887 where: short stacking energy: -80.835 Base-Backbone interact. energy: -0.409 local terms energy: -82.154593 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -20.968 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: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -274.685102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.685102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.762015 (E_RNA) where: Base-Base interactions energy: -200.680 where: short stacking energy: -76.737 Base-Backbone interact. energy: 2.045 local terms energy: -76.126885 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -18.989 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: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -322.421814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.421814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.433057 (E_RNA) where: Base-Base interactions energy: -231.728 where: short stacking energy: -90.075 Base-Backbone interact. energy: -1.021 local terms energy: -89.683750 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -20.764 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: 6 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -328.602689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.602689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.618552 (E_RNA) where: Base-Base interactions energy: -243.547 where: short stacking energy: -95.453 Base-Backbone interact. energy: -0.298 local terms energy: -84.773640 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -23.758 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: 5 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -308.477543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.477543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.805471 (E_RNA) where: Base-Base interactions energy: -226.757 where: short stacking energy: -89.309 Base-Backbone interact. energy: -1.145 local terms energy: -80.903641 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -20.539 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: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -300.817407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.817407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.929174 (E_RNA) where: Base-Base interactions energy: -208.999 where: short stacking energy: -80.296 Base-Backbone interact. energy: -0.482 local terms energy: -91.448233 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -21.152 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: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -288.377110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.377110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.412512 (E_RNA) where: Base-Base interactions energy: -209.363 where: short stacking energy: -78.036 Base-Backbone interact. energy: -0.472 local terms energy: -78.577100 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -17.224 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: 4 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -282.871155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.871155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.894772 (E_RNA) where: Base-Base interactions energy: -213.305 where: short stacking energy: -80.890 Base-Backbone interact. energy: -0.515 local terms energy: -69.074559 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -15.667 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: 2 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -264.409306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.409306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.635927 (E_RNA) where: Base-Base interactions energy: -189.629 where: short stacking energy: -71.438 Base-Backbone interact. energy: -0.707 local terms energy: -74.300573 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -16.834 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -290.373570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.373570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.531275 (E_RNA) where: Base-Base interactions energy: -207.735 where: short stacking energy: -77.511 Base-Backbone interact. energy: -0.778 local terms energy: -82.018320 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -22.732 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: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -322.981936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.981936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.061625 (E_RNA) where: Base-Base interactions energy: -227.234 where: short stacking energy: -86.226 Base-Backbone interact. energy: -0.529 local terms energy: -95.298135 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -24.528 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: 6 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -326.254295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.254295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.303975 (E_RNA) where: Base-Base interactions energy: -237.543 where: short stacking energy: -89.346 Base-Backbone interact. energy: 0.150 local terms energy: -88.911102 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -24.644 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: 5 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -303.850957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.850957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.968501 (E_RNA) where: Base-Base interactions energy: -214.053 where: short stacking energy: -78.446 Base-Backbone interact. energy: -0.054 local terms energy: -89.861832 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -18.754 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: 7 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -290.579373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.579373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.727752 (E_RNA) where: Base-Base interactions energy: -200.189 where: short stacking energy: -83.349 Base-Backbone interact. energy: -0.156 local terms energy: -90.383081 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -18.035 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: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -304.513604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.513604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.591408 (E_RNA) where: Base-Base interactions energy: -211.622 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.584 local terms energy: -92.385703 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -22.657 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: 2 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -283.653659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.653659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.782687 (E_RNA) where: Base-Base interactions energy: -202.023 where: short stacking energy: -74.697 Base-Backbone interact. energy: 1.305 local terms energy: -83.064747 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -20.952 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: 4 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -271.304700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.304700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.405846 (E_RNA) where: Base-Base interactions energy: -200.224 where: short stacking energy: -76.049 Base-Backbone interact. energy: -0.624 local terms energy: -70.558257 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -14.653 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: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -282.292786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.292786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.449624 (E_RNA) where: Base-Base interactions energy: -212.742 where: short stacking energy: -77.346 Base-Backbone interact. energy: -0.742 local terms energy: -68.965531 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -18.997 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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -346.634215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.634215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.688304 (E_RNA) where: Base-Base interactions energy: -249.582 where: short stacking energy: -99.917 Base-Backbone interact. energy: -1.536 local terms energy: -95.570167 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -22.788 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: 3 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -323.320678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.320678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.349847 (E_RNA) where: Base-Base interactions energy: -223.608 where: short stacking energy: -84.394 Base-Backbone interact. energy: -0.934 local terms energy: -98.807842 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -23.141 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: 7 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -312.404957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.404957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.428522 (E_RNA) where: Base-Base interactions energy: -223.884 where: short stacking energy: -82.328 Base-Backbone interact. energy: -1.043 local terms energy: -87.501085 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -321.442136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.442136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.456193 (E_RNA) where: Base-Base interactions energy: -229.664 where: short stacking energy: -89.416 Base-Backbone interact. energy: 0.291 local terms energy: -92.083412 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -22.367 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: 382 Temperature: 1.157143 Total energy: -282.302139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.302139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.400477 (E_RNA) where: Base-Base interactions energy: -207.787 where: short stacking energy: -85.625 Base-Backbone interact. energy: -0.365 local terms energy: -74.248446 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -11.752 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -17.767 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: 8 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -283.254890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.254890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.417532 (E_RNA) where: Base-Base interactions energy: -204.650 where: short stacking energy: -75.910 Base-Backbone interact. energy: -0.685 local terms energy: -78.082419 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -10.710 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -17.114 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: 1 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -280.001420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.001420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.025423 (E_RNA) where: Base-Base interactions energy: -212.283 where: short stacking energy: -82.288 Base-Backbone interact. energy: 0.352 local terms energy: -68.095011 where: bonds (distance) C4'-P energy: -7.259 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -18.731 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: 382 Temperature: 1.350000 Total energy: -284.008787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.008787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.153992 (E_RNA) where: Base-Base interactions energy: -200.002 where: short stacking energy: -81.208 Base-Backbone interact. energy: -1.055 local terms energy: -83.096242 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -348.969118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.969118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.034571 (E_RNA) where: Base-Base interactions energy: -249.990 where: short stacking energy: -96.945 Base-Backbone interact. energy: -0.889 local terms energy: -98.155596 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -23.978 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: 383 Temperature: 0.964286 Total energy: -315.513737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.513737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.654844 (E_RNA) where: Base-Base interactions energy: -227.942 where: short stacking energy: -83.357 Base-Backbone interact. energy: -0.493 local terms energy: -87.219832 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -21.380 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: 3 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -319.878146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.878146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.956621 (E_RNA) where: Base-Base interactions energy: -223.059 where: short stacking energy: -90.407 Base-Backbone interact. energy: -0.368 local terms energy: -96.529695 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -27.366 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: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -295.658355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.658355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.984219 (E_RNA) where: Base-Base interactions energy: -211.705 where: short stacking energy: -79.459 Base-Backbone interact. energy: -0.089 local terms energy: -84.190656 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -20.127 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: 5 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -311.517156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.517156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.775721 (E_RNA) where: Base-Base interactions energy: -223.375 where: short stacking energy: -89.214 Base-Backbone interact. energy: -0.416 local terms energy: -87.984747 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -22.094 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: 8 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -292.724416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.724416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.867971 (E_RNA) where: Base-Base interactions energy: -205.575 where: short stacking energy: -77.070 Base-Backbone interact. energy: -0.393 local terms energy: -86.900406 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -282.168670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.168670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.173194 (E_RNA) where: Base-Base interactions energy: -201.915 where: short stacking energy: -82.986 Base-Backbone interact. energy: -0.537 local terms energy: -79.720683 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -24.259 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: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -268.845471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.845471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.334618 (E_RNA) where: Base-Base interactions energy: -188.708 where: short stacking energy: -73.209 Base-Backbone interact. energy: 0.309 local terms energy: -80.935984 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -13.458 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -337.209899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.209899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.310253 (E_RNA) where: Base-Base interactions energy: -245.510 where: short stacking energy: -97.231 Base-Backbone interact. energy: -0.299 local terms energy: -91.501651 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -23.061 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: 7 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -310.592093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.592093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.646080 (E_RNA) where: Base-Base interactions energy: -216.718 where: short stacking energy: -89.591 Base-Backbone interact. energy: -1.720 local terms energy: -92.208205 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -24.913 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: 2 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -311.207438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.207438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.344064 (E_RNA) where: Base-Base interactions energy: -228.539 where: short stacking energy: -89.795 Base-Backbone interact. energy: 1.049 local terms energy: -83.854049 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -24.665 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: 3 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -295.621033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.621033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.755745 (E_RNA) where: Base-Base interactions energy: -206.043 where: short stacking energy: -81.265 Base-Backbone interact. energy: -0.427 local terms energy: -89.285453 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -301.373339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.373339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.733806 (E_RNA) where: Base-Base interactions energy: -217.900 where: short stacking energy: -82.198 Base-Backbone interact. energy: -0.799 local terms energy: -83.035451 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -18.441 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -304.636909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.636909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.730814 (E_RNA) where: Base-Base interactions energy: -216.969 where: short stacking energy: -87.720 Base-Backbone interact. energy: 0.594 local terms energy: -88.355454 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -25.902 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: 384 Temperature: 1.285714 Total energy: -256.511427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.511427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.749442 (E_RNA) where: Base-Base interactions energy: -182.003 where: short stacking energy: -68.054 Base-Backbone interact. energy: -0.430 local terms energy: -74.317088 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -11.865 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: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -263.265668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.265668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.499645 (E_RNA) where: Base-Base interactions energy: -189.500 where: short stacking energy: -77.544 Base-Backbone interact. energy: -0.674 local terms energy: -73.325698 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -17.062 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -349.009867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.009867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.059579 (E_RNA) where: Base-Base interactions energy: -251.240 where: short stacking energy: -104.521 Base-Backbone interact. energy: 1.680 local terms energy: -99.499000 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -24.049 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: 385 Temperature: 0.964286 Total energy: -330.758381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.758381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.794960 (E_RNA) where: Base-Base interactions energy: -237.963 where: short stacking energy: -96.643 Base-Backbone interact. energy: -0.138 local terms energy: -92.693726 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -25.405 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: 385 Temperature: 1.028571 Total energy: -321.552282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.552282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.552698 (E_RNA) where: Base-Base interactions energy: -231.732 where: short stacking energy: -85.725 Base-Backbone interact. energy: -0.644 local terms energy: -89.177499 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -309.411675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.411675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.561479 (E_RNA) where: Base-Base interactions energy: -221.351 where: short stacking energy: -91.920 Base-Backbone interact. energy: -0.464 local terms energy: -87.746309 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -287.697918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.697918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.918064 (E_RNA) where: Base-Base interactions energy: -201.426 where: short stacking energy: -74.798 Base-Backbone interact. energy: -0.418 local terms energy: -86.073622 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -307.097873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.097873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.124679 (E_RNA) where: Base-Base interactions energy: -224.421 where: short stacking energy: -92.715 Base-Backbone interact. energy: -0.357 local terms energy: -82.346318 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -19.892 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: 385 Temperature: 1.285714 Total energy: -276.158423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.158423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.299126 (E_RNA) where: Base-Base interactions energy: -200.505 where: short stacking energy: -71.499 Base-Backbone interact. energy: 0.739 local terms energy: -76.533420 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -13.771 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: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -278.268572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.268572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.301220 (E_RNA) where: Base-Base interactions energy: -208.813 where: short stacking energy: -84.002 Base-Backbone interact. energy: 0.275 local terms energy: -69.763506 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -4.203 tors. eta vs tors. theta energy: -19.910 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: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -329.807870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.807870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.810151 (E_RNA) where: Base-Base interactions energy: -238.394 where: short stacking energy: -96.015 Base-Backbone interact. energy: 0.030 local terms energy: -91.446581 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -23.321 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: 6 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -335.570476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.570476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.731992 (E_RNA) where: Base-Base interactions energy: -238.841 where: short stacking energy: -96.151 Base-Backbone interact. energy: -0.202 local terms energy: -96.689301 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -23.323 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: 5 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -311.701461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.701461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.724929 (E_RNA) where: Base-Base interactions energy: -223.097 where: short stacking energy: -89.770 Base-Backbone interact. energy: 1.008 local terms energy: -89.635646 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -21.701 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: 7 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -297.523177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.523177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.719075 (E_RNA) where: Base-Base interactions energy: -212.185 where: short stacking energy: -79.666 Base-Backbone interact. energy: 1.239 local terms energy: -86.772948 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -318.750691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.750691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.040347 (E_RNA) where: Base-Base interactions energy: -229.740 where: short stacking energy: -93.924 Base-Backbone interact. energy: -0.780 local terms energy: -88.519998 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -23.763 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -282.661817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.661817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.049697 (E_RNA) where: Base-Base interactions energy: -201.244 where: short stacking energy: -78.066 Base-Backbone interact. energy: -0.993 local terms energy: -80.812335 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -17.394 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: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -303.127891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.127891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.169891 (E_RNA) where: Base-Base interactions energy: -212.837 where: short stacking energy: -80.866 Base-Backbone interact. energy: 0.356 local terms energy: -90.689087 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -20.073 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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -270.095077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.095077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.557248 (E_RNA) where: Base-Base interactions energy: -195.108 where: short stacking energy: -69.599 Base-Backbone interact. energy: -0.714 local terms energy: -74.735059 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: -18.492 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: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -335.180351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.180351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.588346 (E_RNA) where: Base-Base interactions energy: -236.186 where: short stacking energy: -96.086 Base-Backbone interact. energy: 0.046 local terms energy: -99.448867 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -314.280291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.280291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.422478 (E_RNA) where: Base-Base interactions energy: -224.543 where: short stacking energy: -88.544 Base-Backbone interact. energy: -0.763 local terms energy: -89.117068 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -21.736 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: 6 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -321.151011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.151011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.332070 (E_RNA) where: Base-Base interactions energy: -238.319 where: short stacking energy: -94.395 Base-Backbone interact. energy: -0.230 local terms energy: -82.782970 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -22.490 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: 8 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -306.604321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.604321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.824502 (E_RNA) where: Base-Base interactions energy: -217.212 where: short stacking energy: -92.336 Base-Backbone interact. energy: -0.574 local terms energy: -89.039009 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -301.983561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.983561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.994230 (E_RNA) where: Base-Base interactions energy: -210.037 where: short stacking energy: -75.853 Base-Backbone interact. energy: -0.605 local terms energy: -91.352633 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -20.186 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: 1 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -298.136085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.136085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.350379 (E_RNA) where: Base-Base interactions energy: -207.736 where: short stacking energy: -76.161 Base-Backbone interact. energy: -0.299 local terms energy: -90.315450 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -299.405581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.405581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.452963 (E_RNA) where: Base-Base interactions energy: -221.120 where: short stacking energy: -91.503 Base-Backbone interact. energy: -0.398 local terms energy: -77.934658 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -21.883 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -271.599724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.599724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.977664 (E_RNA) where: Base-Base interactions energy: -188.391 where: short stacking energy: -79.187 Base-Backbone interact. energy: -0.202 local terms energy: -83.384958 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -20.190 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -332.712825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.712825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.734256 (E_RNA) where: Base-Base interactions energy: -232.502 where: short stacking energy: -94.319 Base-Backbone interact. energy: -1.327 local terms energy: -98.904953 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -24.261 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: 2 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -337.320910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.320910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.496283 (E_RNA) where: Base-Base interactions energy: -238.196 where: short stacking energy: -91.776 Base-Backbone interact. energy: -0.413 local terms energy: -98.887696 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -26.316 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: 388 Temperature: 1.028571 Total energy: -312.230967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.230967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.230967 (E_RNA) where: Base-Base interactions energy: -226.638 where: short stacking energy: -89.163 Base-Backbone interact. energy: -1.025 local terms energy: -84.568186 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -313.224010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.224010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.609595 (E_RNA) where: Base-Base interactions energy: -236.525 where: short stacking energy: -87.547 Base-Backbone interact. energy: -0.372 local terms energy: -76.712719 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -22.485 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: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -297.782572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.782572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.907806 (E_RNA) where: Base-Base interactions energy: -221.486 where: short stacking energy: -87.812 Base-Backbone interact. energy: -0.865 local terms energy: -75.556382 where: bonds (distance) C4'-P energy: -8.630 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -20.331 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: 7 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -299.858423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.858423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.893829 (E_RNA) where: Base-Base interactions energy: -214.581 where: short stacking energy: -77.897 Base-Backbone interact. energy: -0.921 local terms energy: -84.391610 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -21.867 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: 3 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -303.790285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.790285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.879505 (E_RNA) where: Base-Base interactions energy: -215.176 where: short stacking energy: -80.577 Base-Backbone interact. energy: -0.449 local terms energy: -88.255180 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -23.708 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: 388 Temperature: 1.350000 Total energy: -276.227402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.227402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.434345 (E_RNA) where: Base-Base interactions energy: -200.924 where: short stacking energy: -77.699 Base-Backbone interact. energy: -0.439 local terms energy: -75.072002 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -16.638 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -342.311646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.311646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.332190 (E_RNA) where: Base-Base interactions energy: -237.969 where: short stacking energy: -99.648 Base-Backbone interact. energy: -0.803 local terms energy: -103.559342 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -25.318 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: 8 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -326.454304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.454304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.626723 (E_RNA) where: Base-Base interactions energy: -234.459 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.475 local terms energy: -91.692944 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -23.847 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: 389 Temperature: 1.028571 Total energy: -318.665799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.665799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.743289 (E_RNA) where: Base-Base interactions energy: -234.012 where: short stacking energy: -89.280 Base-Backbone interact. energy: 1.458 local terms energy: -86.188758 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -307.843407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.843407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.994310 (E_RNA) where: Base-Base interactions energy: -216.242 where: short stacking energy: -89.811 Base-Backbone interact. energy: -0.514 local terms energy: -91.238186 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -18.839 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: 6 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -289.688952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.688952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.947185 (E_RNA) where: Base-Base interactions energy: -218.392 where: short stacking energy: -82.910 Base-Backbone interact. energy: -0.520 local terms energy: -71.034687 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -18.761 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -306.749824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.749824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.992141 (E_RNA) where: Base-Base interactions energy: -221.928 where: short stacking energy: -81.385 Base-Backbone interact. energy: -0.401 local terms energy: -84.663098 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -20.403 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: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -286.274433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.274433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.442573 (E_RNA) where: Base-Base interactions energy: -211.482 where: short stacking energy: -75.775 Base-Backbone interact. energy: -0.529 local terms energy: -74.431933 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -16.774 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: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -277.468554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.468554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.515095 (E_RNA) where: Base-Base interactions energy: -192.524 where: short stacking energy: -78.841 Base-Backbone interact. energy: -0.173 local terms energy: -84.817507 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -349.338432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.338432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.575978 (E_RNA) where: Base-Base interactions energy: -249.951 where: short stacking energy: -101.721 Base-Backbone interact. energy: -0.938 local terms energy: -98.686903 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -23.762 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: 5 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -325.876020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.876020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.112141 (E_RNA) where: Base-Base interactions energy: -226.852 where: short stacking energy: -94.763 Base-Backbone interact. energy: -0.551 local terms energy: -98.708890 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -316.323406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.323406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.553925 (E_RNA) where: Base-Base interactions energy: -225.011 where: short stacking energy: -90.717 Base-Backbone interact. energy: -0.744 local terms energy: -90.798978 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -20.692 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: 2 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -315.606970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.606970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.674945 (E_RNA) where: Base-Base interactions energy: -234.417 where: short stacking energy: -88.526 Base-Backbone interact. energy: -0.377 local terms energy: -80.880312 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -298.009289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.009289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.163560 (E_RNA) where: Base-Base interactions energy: -204.818 where: short stacking energy: -82.750 Base-Backbone interact. energy: -2.048 local terms energy: -91.297003 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -298.307842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.307842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.691902 (E_RNA) where: Base-Base interactions energy: -220.878 where: short stacking energy: -87.064 Base-Backbone interact. energy: 0.371 local terms energy: -78.184408 where: bonds (distance) C4'-P energy: -10.067 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -22.641 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: 4 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -276.981323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.981323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.165942 (E_RNA) where: Base-Base interactions energy: -191.009 where: short stacking energy: -71.623 Base-Backbone interact. energy: -0.805 local terms energy: -85.352306 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -17.516 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: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -280.586075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.586075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.684018 (E_RNA) where: Base-Base interactions energy: -189.427 where: short stacking energy: -75.533 Base-Backbone interact. energy: -0.663 local terms energy: -90.594708 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -17.412 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: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -341.512122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.512122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.590795 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -98.184 Base-Backbone interact. energy: -0.926 local terms energy: -97.049735 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -323.966535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.966535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.029807 (E_RNA) where: Base-Base interactions energy: -233.923 where: short stacking energy: -98.291 Base-Backbone interact. energy: -0.284 local terms energy: -89.822021 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -21.573 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: 1 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -324.154082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.154082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.172994 (E_RNA) where: Base-Base interactions energy: -240.335 where: short stacking energy: -92.219 Base-Backbone interact. energy: -0.867 local terms energy: -82.970867 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -9.864 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -23.637 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: 391 Temperature: 1.092857 Total energy: -313.901382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.901382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.955296 (E_RNA) where: Base-Base interactions energy: -223.762 where: short stacking energy: -89.007 Base-Backbone interact. energy: -1.396 local terms energy: -88.797121 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -303.198292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.198292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.286326 (E_RNA) where: Base-Base interactions energy: -216.192 where: short stacking energy: -80.520 Base-Backbone interact. energy: -0.224 local terms energy: -86.869597 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -21.456 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: 6 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -273.449595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.449595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.500753 (E_RNA) where: Base-Base interactions energy: -196.230 where: short stacking energy: -65.469 Base-Backbone interact. energy: -0.439 local terms energy: -76.831924 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -10.607 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: 4 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -278.781094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.781094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.000666 (E_RNA) where: Base-Base interactions energy: -202.642 where: short stacking energy: -71.789 Base-Backbone interact. energy: -0.007 local terms energy: -76.351004 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -284.776172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.776172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.834395 (E_RNA) where: Base-Base interactions energy: -207.175 where: short stacking energy: -78.448 Base-Backbone interact. energy: -1.057 local terms energy: -76.602109 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -21.827 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: 392 Temperature: 0.900000 Total energy: -327.840205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.840205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.962525 (E_RNA) where: Base-Base interactions energy: -224.319 where: short stacking energy: -95.642 Base-Backbone interact. energy: -0.189 local terms energy: -103.454562 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -23.848 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: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -325.413446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.413446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.532987 (E_RNA) where: Base-Base interactions energy: -234.780 where: short stacking energy: -93.808 Base-Backbone interact. energy: -0.540 local terms energy: -90.213669 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -307.984749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.984749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.988899 (E_RNA) where: Base-Base interactions energy: -219.149 where: short stacking energy: -84.211 Base-Backbone interact. energy: -0.195 local terms energy: -88.644362 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -25.673 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: 1 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -298.720843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.720843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.733674 (E_RNA) where: Base-Base interactions energy: -213.160 where: short stacking energy: -78.048 Base-Backbone interact. energy: -0.403 local terms energy: -85.171029 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -21.788 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: 392 Temperature: 1.157143 Total energy: -280.278626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.278626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.342357 (E_RNA) where: Base-Base interactions energy: -212.839 where: short stacking energy: -83.338 Base-Backbone interact. energy: -0.593 local terms energy: -66.910777 where: bonds (distance) C4'-P energy: -6.965 bonds (distance) P-C4' energy: -9.533 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -12.336 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: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -311.207790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.207790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.421168 (E_RNA) where: Base-Base interactions energy: -217.710 where: short stacking energy: -83.374 Base-Backbone interact. energy: -0.424 local terms energy: -93.286657 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -25.473 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: 7 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -282.305612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.305612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.407419 (E_RNA) where: Base-Base interactions energy: -198.520 where: short stacking energy: -70.505 Base-Backbone interact. energy: -0.555 local terms energy: -83.332392 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -272.913282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.913282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.274913 (E_RNA) where: Base-Base interactions energy: -202.043 where: short stacking energy: -71.160 Base-Backbone interact. energy: -0.496 local terms energy: -70.735225 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -15.784 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -331.258748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.258748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.437041 (E_RNA) where: Base-Base interactions energy: -228.737 where: short stacking energy: -100.995 Base-Backbone interact. energy: -0.462 local terms energy: -102.238463 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -329.488829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.488829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.548809 (E_RNA) where: Base-Base interactions energy: -234.481 where: short stacking energy: -92.893 Base-Backbone interact. energy: -0.306 local terms energy: -94.761738 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -25.866 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: 8 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -317.223799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.223799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.709168 (E_RNA) where: Base-Base interactions energy: -226.811 where: short stacking energy: -88.440 Base-Backbone interact. energy: -1.504 local terms energy: -89.394857 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -288.540387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.540387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.575579 (E_RNA) where: Base-Base interactions energy: -212.807 where: short stacking energy: -78.727 Base-Backbone interact. energy: -0.278 local terms energy: -75.491438 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -11.389 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: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -291.552006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.552006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.857261 (E_RNA) where: Base-Base interactions energy: -209.048 where: short stacking energy: -78.673 Base-Backbone interact. energy: -0.715 local terms energy: -82.094144 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -22.283 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: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -304.844453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.844453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.862033 (E_RNA) where: Base-Base interactions energy: -220.728 where: short stacking energy: -83.400 Base-Backbone interact. energy: -0.411 local terms energy: -83.722786 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -20.299 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: 7 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -287.185432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.185432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.252530 (E_RNA) where: Base-Base interactions energy: -223.762 where: short stacking energy: -83.630 Base-Backbone interact. energy: -0.444 local terms energy: -63.046974 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -6.589 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -269.107539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.107539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.122805 (E_RNA) where: Base-Base interactions energy: -197.254 where: short stacking energy: -77.608 Base-Backbone interact. energy: 0.299 local terms energy: -72.167981 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -335.100226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.100226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.217845 (E_RNA) where: Base-Base interactions energy: -236.865 where: short stacking energy: -96.228 Base-Backbone interact. energy: -0.363 local terms energy: -97.989565 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -27.564 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: 5 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -324.901697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.901697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.076002 (E_RNA) where: Base-Base interactions energy: -225.828 where: short stacking energy: -93.691 Base-Backbone interact. energy: -0.336 local terms energy: -98.912112 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -22.335 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: 6 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -314.038129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.038129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.093392 (E_RNA) where: Base-Base interactions energy: -218.806 where: short stacking energy: -81.872 Base-Backbone interact. energy: -0.920 local terms energy: -94.366976 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -20.557 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: 394 Temperature: 1.092857 Total energy: -305.267358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.267358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.482649 (E_RNA) where: Base-Base interactions energy: -217.751 where: short stacking energy: -85.122 Base-Backbone interact. energy: -0.459 local terms energy: -87.271894 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -22.202 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: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -303.111754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.111754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.267622 (E_RNA) where: Base-Base interactions energy: -230.022 where: short stacking energy: -81.191 Base-Backbone interact. energy: -0.103 local terms energy: -73.142607 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -17.885 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: 1 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -288.146606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.146606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.348739 (E_RNA) where: Base-Base interactions energy: -206.300 where: short stacking energy: -70.346 Base-Backbone interact. energy: -0.896 local terms energy: -81.153514 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -17.311 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: 4 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -280.208531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.208531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.341970 (E_RNA) where: Base-Base interactions energy: -198.909 where: short stacking energy: -74.757 Base-Backbone interact. energy: -0.668 local terms energy: -80.764674 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -15.411 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: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -264.827812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.827812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.317765 (E_RNA) where: Base-Base interactions energy: -187.729 where: short stacking energy: -74.358 Base-Backbone interact. energy: -0.614 local terms energy: -76.974538 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -333.467546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.467546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.501019 (E_RNA) where: Base-Base interactions energy: -231.351 where: short stacking energy: -92.496 Base-Backbone interact. energy: -0.536 local terms energy: -101.614645 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -317.369710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.369710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.484581 (E_RNA) where: Base-Base interactions energy: -225.153 where: short stacking energy: -87.619 Base-Backbone interact. energy: 0.732 local terms energy: -93.063835 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -21.861 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: 5 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -316.031466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.031466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.240733 (E_RNA) where: Base-Base interactions energy: -225.174 where: short stacking energy: -96.217 Base-Backbone interact. energy: -0.200 local terms energy: -90.867276 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -22.770 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: 2 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -308.816858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.816858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.935889 (E_RNA) where: Base-Base interactions energy: -219.354 where: short stacking energy: -80.811 Base-Backbone interact. energy: -0.650 local terms energy: -88.931547 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -20.089 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: 395 Temperature: 1.157143 Total energy: -302.159730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.159730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.230742 (E_RNA) where: Base-Base interactions energy: -216.627 where: short stacking energy: -87.256 Base-Backbone interact. energy: -0.802 local terms energy: -84.801418 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -24.785 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: 1 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -298.284061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.284061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.346215 (E_RNA) where: Base-Base interactions energy: -210.763 where: short stacking energy: -82.114 Base-Backbone interact. energy: 0.565 local terms energy: -88.149014 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -286.046312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.046312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.096647 (E_RNA) where: Base-Base interactions energy: -210.584 where: short stacking energy: -85.933 Base-Backbone interact. energy: -0.283 local terms energy: -75.229877 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -19.427 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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -271.710484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.710484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.782140 (E_RNA) where: Base-Base interactions energy: -195.355 where: short stacking energy: -75.143 Base-Backbone interact. energy: -1.484 local terms energy: -74.942863 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -19.934 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: 396 Temperature: 0.900000 Total energy: -322.870800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.870800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.977904 (E_RNA) where: Base-Base interactions energy: -234.141 where: short stacking energy: -95.285 Base-Backbone interact. energy: -0.130 local terms energy: -88.707147 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -23.796 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: 396 Temperature: 0.964286 Total energy: -319.587431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.587431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.656299 (E_RNA) where: Base-Base interactions energy: -230.566 where: short stacking energy: -83.391 Base-Backbone interact. energy: -0.464 local terms energy: -88.626025 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -19.572 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: 5 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -315.421285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.421285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.577300 (E_RNA) where: Base-Base interactions energy: -226.946 where: short stacking energy: -85.537 Base-Backbone interact. energy: -0.318 local terms energy: -88.313213 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -24.053 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: 2 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -319.871896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.871896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.938085 (E_RNA) where: Base-Base interactions energy: -226.287 where: short stacking energy: -88.279 Base-Backbone interact. energy: -0.819 local terms energy: -92.832534 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -289.348314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.348314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.357679 (E_RNA) where: Base-Base interactions energy: -210.100 where: short stacking energy: -78.952 Base-Backbone interact. energy: -0.477 local terms energy: -78.781555 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -18.996 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: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -301.108051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.108051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.489096 (E_RNA) where: Base-Base interactions energy: -207.943 where: short stacking energy: -90.334 Base-Backbone interact. energy: -0.798 local terms energy: -92.748217 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -11.087 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -270.923472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.923472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.017725 (E_RNA) where: Base-Base interactions energy: -203.372 where: short stacking energy: -79.304 Base-Backbone interact. energy: 0.169 local terms energy: -67.814326 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -17.670 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: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -266.909991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.909991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.057838 (E_RNA) where: Base-Base interactions energy: -187.477 where: short stacking energy: -68.353 Base-Backbone interact. energy: -0.671 local terms energy: -78.908993 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -17.525 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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -324.736808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.736808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.811700 (E_RNA) where: Base-Base interactions energy: -231.578 where: short stacking energy: -91.142 Base-Backbone interact. energy: -1.212 local terms energy: -92.022491 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -22.049 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: 5 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -334.545021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.545021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.545021 (E_RNA) where: Base-Base interactions energy: -238.747 where: short stacking energy: -95.707 Base-Backbone interact. energy: -0.441 local terms energy: -95.356753 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -312.580842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.580842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.626226 (E_RNA) where: Base-Base interactions energy: -222.726 where: short stacking energy: -90.589 Base-Backbone interact. energy: -0.203 local terms energy: -89.697276 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -24.229 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: 397 Temperature: 1.092857 Total energy: -305.898036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.898036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.902652 (E_RNA) where: Base-Base interactions energy: -225.945 where: short stacking energy: -85.754 Base-Backbone interact. energy: 0.140 local terms energy: -80.098178 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -19.748 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: 1 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -294.681514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.681514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.858054 (E_RNA) where: Base-Base interactions energy: -211.088 where: short stacking energy: -80.455 Base-Backbone interact. energy: -0.969 local terms energy: -82.801301 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -15.488 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: 8 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -275.040346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.040346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.747548 (E_RNA) where: Base-Base interactions energy: -200.995 where: short stacking energy: -80.868 Base-Backbone interact. energy: -0.962 local terms energy: -73.791069 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -270.107472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.107472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.162964 (E_RNA) where: Base-Base interactions energy: -193.060 where: short stacking energy: -71.441 Base-Backbone interact. energy: -1.999 local terms energy: -75.103900 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -17.091 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: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -257.362834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.362834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.669239 (E_RNA) where: Base-Base interactions energy: -188.538 where: short stacking energy: -57.210 Base-Backbone interact. energy: -0.944 local terms energy: -68.186497 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -10.951 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -15.752 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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -333.129280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.129280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.172683 (E_RNA) where: Base-Base interactions energy: -231.418 where: short stacking energy: -93.211 Base-Backbone interact. energy: -0.229 local terms energy: -101.525794 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -314.311621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.311621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.506404 (E_RNA) where: Base-Base interactions energy: -222.264 where: short stacking energy: -89.854 Base-Backbone interact. energy: -0.464 local terms energy: -91.778172 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -22.145 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: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -319.093684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.093684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.122666 (E_RNA) where: Base-Base interactions energy: -224.818 where: short stacking energy: -96.301 Base-Backbone interact. energy: -0.353 local terms energy: -93.951763 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -27.824 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: 2 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -310.865856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.865856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.991008 (E_RNA) where: Base-Base interactions energy: -222.453 where: short stacking energy: -87.970 Base-Backbone interact. energy: -0.290 local terms energy: -88.248290 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -20.037 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: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -291.092574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.092574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.299673 (E_RNA) where: Base-Base interactions energy: -208.273 where: short stacking energy: -77.203 Base-Backbone interact. energy: -0.371 local terms energy: -82.656447 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -17.711 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: 1 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -287.195709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.195709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.490861 (E_RNA) where: Base-Base interactions energy: -207.564 where: short stacking energy: -74.497 Base-Backbone interact. energy: -0.242 local terms energy: -79.684808 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -19.249 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: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -275.135000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.135000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.514171 (E_RNA) where: Base-Base interactions energy: -199.537 where: short stacking energy: -70.408 Base-Backbone interact. energy: -0.923 local terms energy: -75.054496 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -18.002 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: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -273.067084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.067084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.210148 (E_RNA) where: Base-Base interactions energy: -200.889 where: short stacking energy: -78.293 Base-Backbone interact. energy: -0.753 local terms energy: -71.567962 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -14.363 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -332.113444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.113444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.151936 (E_RNA) where: Base-Base interactions energy: -233.126 where: short stacking energy: -99.840 Base-Backbone interact. energy: -0.465 local terms energy: -98.561525 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -314.565509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.565509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.606688 (E_RNA) where: Base-Base interactions energy: -215.480 where: short stacking energy: -89.059 Base-Backbone interact. energy: -0.953 local terms energy: -98.173706 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -23.012 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: 6 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -317.197869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.197869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.260031 (E_RNA) where: Base-Base interactions energy: -220.441 where: short stacking energy: -91.985 Base-Backbone interact. energy: -0.341 local terms energy: -96.478330 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -24.765 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: 2 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -310.591648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.591648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.970615 (E_RNA) where: Base-Base interactions energy: -214.259 where: short stacking energy: -81.569 Base-Backbone interact. energy: -0.367 local terms energy: -96.344586 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -21.038 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: 8 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -305.896091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.896091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.055355 (E_RNA) where: Base-Base interactions energy: -223.287 where: short stacking energy: -89.074 Base-Backbone interact. energy: -2.060 local terms energy: -80.708248 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -21.388 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: 1 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -302.021946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.021946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.246491 (E_RNA) where: Base-Base interactions energy: -226.835 where: short stacking energy: -83.605 Base-Backbone interact. energy: -0.227 local terms energy: -75.183913 where: bonds (distance) C4'-P energy: -6.471 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -21.370 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: 4 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -256.080403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.080403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.647981 (E_RNA) where: Base-Base interactions energy: -189.092 where: short stacking energy: -67.583 Base-Backbone interact. energy: -0.285 local terms energy: -67.270763 where: bonds (distance) C4'-P energy: -4.014 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -13.824 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: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -301.201824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.201824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.382000 (E_RNA) where: Base-Base interactions energy: -208.361 where: short stacking energy: -82.908 Base-Backbone interact. energy: -0.767 local terms energy: -92.254647 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -23.433 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: 400 Temperature: 0.900000 Total energy: -326.770961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.770961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.889225 (E_RNA) where: Base-Base interactions energy: -233.811 where: short stacking energy: -95.670 Base-Backbone interact. energy: -0.463 local terms energy: -92.615500 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -24.416 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: 5 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -330.729628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.729628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.918663 (E_RNA) where: Base-Base interactions energy: -235.476 where: short stacking energy: -93.729 Base-Backbone interact. energy: -0.289 local terms energy: -95.153003 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -21.386 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: 2 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -310.219094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.219094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.241502 (E_RNA) where: Base-Base interactions energy: -221.799 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.178 local terms energy: -88.264778 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -19.152 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: 400 Temperature: 1.092857 Total energy: -313.840611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.840611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.066680 (E_RNA) where: Base-Base interactions energy: -230.077 where: short stacking energy: -89.278 Base-Backbone interact. energy: -0.263 local terms energy: -83.726606 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -21.425 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -302.391887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.391887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.503875 (E_RNA) where: Base-Base interactions energy: -220.208 where: short stacking energy: -91.599 Base-Backbone interact. energy: -1.484 local terms energy: -80.811131 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -21.382 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: 1 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -294.406545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.406545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.433937 (E_RNA) where: Base-Base interactions energy: -208.608 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.741 local terms energy: -85.085411 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -21.896 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: 7 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -255.183448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.183448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.378783 (E_RNA) where: Base-Base interactions energy: -179.447 where: short stacking energy: -65.754 Base-Backbone interact. energy: -0.797 local terms energy: -75.134186 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -20.420 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: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -264.350105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.350105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.553728 (E_RNA) where: Base-Base interactions energy: -188.883 where: short stacking energy: -68.600 Base-Backbone interact. energy: -0.641 local terms energy: -75.029852 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -11.166 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -15.306 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: 401 Temperature: 0.900000 Total energy: -325.742053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.742053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.806009 (E_RNA) where: Base-Base interactions energy: -231.648 where: short stacking energy: -88.610 Base-Backbone interact. energy: 0.185 local terms energy: -94.342972 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -21.175 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: 2 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -327.229223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.229223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.288484 (E_RNA) where: Base-Base interactions energy: -237.112 where: short stacking energy: -94.713 Base-Backbone interact. energy: 0.938 local terms energy: -91.114094 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -327.953709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.953709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.965611 (E_RNA) where: Base-Base interactions energy: -233.805 where: short stacking energy: -93.524 Base-Backbone interact. energy: -0.206 local terms energy: -93.954598 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -22.314 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: 6 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -312.591843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.591843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.738767 (E_RNA) where: Base-Base interactions energy: -225.034 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.177 local terms energy: -87.527605 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -24.136 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: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -306.257700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.257700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.452760 (E_RNA) where: Base-Base interactions energy: -224.145 where: short stacking energy: -85.509 Base-Backbone interact. energy: -0.646 local terms energy: -81.661597 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -20.900 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: 7 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -284.487710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.487710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.551143 (E_RNA) where: Base-Base interactions energy: -202.435 where: short stacking energy: -70.090 Base-Backbone interact. energy: -0.096 local terms energy: -82.020127 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -14.398 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: 1 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -292.610968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.610968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.739419 (E_RNA) where: Base-Base interactions energy: -212.458 where: short stacking energy: -71.958 Base-Backbone interact. energy: 1.720 local terms energy: -82.001956 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -19.340 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: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -254.114102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.114102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.340884 (E_RNA) where: Base-Base interactions energy: -175.763 where: short stacking energy: -58.972 Base-Backbone interact. energy: -0.981 local terms energy: -77.596807 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -16.898 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: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -337.201301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.201301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.201301 (E_RNA) where: Base-Base interactions energy: -240.650 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.308 local terms energy: -96.243923 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -324.203660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.203660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.203926 (E_RNA) where: Base-Base interactions energy: -224.428 where: short stacking energy: -93.609 Base-Backbone interact. energy: -0.614 local terms energy: -99.162691 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -324.849010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.849010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.849010 (E_RNA) where: Base-Base interactions energy: -230.840 where: short stacking energy: -92.273 Base-Backbone interact. energy: -0.092 local terms energy: -93.917393 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -300.212607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.212607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.322555 (E_RNA) where: Base-Base interactions energy: -215.349 where: short stacking energy: -84.403 Base-Backbone interact. energy: 0.114 local terms energy: -85.087632 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -22.213 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: 402 Temperature: 1.157143 Total energy: -299.480928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.480928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.543862 (E_RNA) where: Base-Base interactions energy: -212.566 where: short stacking energy: -79.727 Base-Backbone interact. energy: -1.018 local terms energy: -85.959272 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -23.571 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: 402 Temperature: 1.221429 Total energy: -290.023248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.023248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.096362 (E_RNA) where: Base-Base interactions energy: -207.819 where: short stacking energy: -74.207 Base-Backbone interact. energy: -0.716 local terms energy: -81.561370 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -18.242 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: 1 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -288.004647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.004647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.074790 (E_RNA) where: Base-Base interactions energy: -214.834 where: short stacking energy: -82.483 Base-Backbone interact. energy: -0.181 local terms energy: -73.059235 where: bonds (distance) C4'-P energy: -9.911 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -17.353 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: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -256.813567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.813567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.058193 (E_RNA) where: Base-Base interactions energy: -182.164 where: short stacking energy: -69.850 Base-Backbone interact. energy: -1.613 local terms energy: -73.281121 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -16.933 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: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -336.473729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.473729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.594757 (E_RNA) where: Base-Base interactions energy: -244.703 where: short stacking energy: -94.939 Base-Backbone interact. energy: 0.950 local terms energy: -92.841605 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -22.950 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: 6 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -342.081785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.081785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.139394 (E_RNA) where: Base-Base interactions energy: -243.077 where: short stacking energy: -92.240 Base-Backbone interact. energy: -0.869 local terms energy: -98.194147 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -23.063 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: 3 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -310.543610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.543610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.753580 (E_RNA) where: Base-Base interactions energy: -218.107 where: short stacking energy: -83.736 Base-Backbone interact. energy: -0.325 local terms energy: -92.321880 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -300.646553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.646553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.729056 (E_RNA) where: Base-Base interactions energy: -215.924 where: short stacking energy: -75.954 Base-Backbone interact. energy: -0.150 local terms energy: -84.654864 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -17.983 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: 8 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -298.010036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.010036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.387578 (E_RNA) where: Base-Base interactions energy: -214.100 where: short stacking energy: -77.703 Base-Backbone interact. energy: 1.337 local terms energy: -85.624936 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -20.750 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: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -288.314488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.314488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.336926 (E_RNA) where: Base-Base interactions energy: -217.770 where: short stacking energy: -82.131 Base-Backbone interact. energy: -0.358 local terms energy: -70.209069 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -7.188 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -21.411 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: 7 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -257.225844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.225844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.270033 (E_RNA) where: Base-Base interactions energy: -187.565 where: short stacking energy: -66.235 Base-Backbone interact. energy: -1.423 local terms energy: -68.281618 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -12.736 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: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -267.302232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.302232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.406805 (E_RNA) where: Base-Base interactions energy: -193.474 where: short stacking energy: -73.639 Base-Backbone interact. energy: -0.702 local terms energy: -73.230626 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -16.500 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: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -344.251444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.251444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.259584 (E_RNA) where: Base-Base interactions energy: -246.849 where: short stacking energy: -95.850 Base-Backbone interact. energy: -0.706 local terms energy: -96.704429 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -22.109 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: 404 Temperature: 0.964286 Total energy: -334.408462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.408462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.564558 (E_RNA) where: Base-Base interactions energy: -240.953 where: short stacking energy: -92.326 Base-Backbone interact. energy: 0.820 local terms energy: -94.430854 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -22.475 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: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -320.173484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.173484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.288357 (E_RNA) where: Base-Base interactions energy: -233.113 where: short stacking energy: -87.690 Base-Backbone interact. energy: -1.037 local terms energy: -86.138716 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -310.101366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.101366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.218731 (E_RNA) where: Base-Base interactions energy: -219.739 where: short stacking energy: -88.679 Base-Backbone interact. energy: 0.226 local terms energy: -90.705642 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -313.457906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.457906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.835659 (E_RNA) where: Base-Base interactions energy: -230.807 where: short stacking energy: -91.012 Base-Backbone interact. energy: -0.143 local terms energy: -82.885317 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -21.504 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: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -297.728647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.728647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.786501 (E_RNA) where: Base-Base interactions energy: -217.600 where: short stacking energy: -85.575 Base-Backbone interact. energy: -0.724 local terms energy: -79.462412 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -24.889 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: 404 Temperature: 1.285714 Total energy: -271.174007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.174007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.332925 (E_RNA) where: Base-Base interactions energy: -208.422 where: short stacking energy: -80.918 Base-Backbone interact. energy: -0.511 local terms energy: -62.399984 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -8.775 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -16.044 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: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -256.940588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.940588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.372331 (E_RNA) where: Base-Base interactions energy: -179.524 where: short stacking energy: -71.235 Base-Backbone interact. energy: 1.389 local terms energy: -79.236799 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -17.738 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: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -345.010703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.010703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.064135 (E_RNA) where: Base-Base interactions energy: -244.051 where: short stacking energy: -95.361 Base-Backbone interact. energy: -0.376 local terms energy: -100.637804 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -24.297 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: 405 Temperature: 0.964286 Total energy: -330.921472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.921472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.334045 (E_RNA) where: Base-Base interactions energy: -245.746 where: short stacking energy: -89.291 Base-Backbone interact. energy: -0.675 local terms energy: -84.913258 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -19.503 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: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -311.690695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.690695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.905507 (E_RNA) where: Base-Base interactions energy: -219.627 where: short stacking energy: -89.983 Base-Backbone interact. energy: -0.341 local terms energy: -91.937201 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -317.593966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.593966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.986258 (E_RNA) where: Base-Base interactions energy: -230.790 where: short stacking energy: -88.740 Base-Backbone interact. energy: -0.155 local terms energy: -87.041220 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -20.850 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: 3 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -315.292987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.292987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.618344 (E_RNA) where: Base-Base interactions energy: -235.007 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.556 local terms energy: -80.055053 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -21.061 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: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -286.581190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.581190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.778707 (E_RNA) where: Base-Base interactions energy: -204.576 where: short stacking energy: -76.615 Base-Backbone interact. energy: -1.018 local terms energy: -81.185232 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -287.152629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.152629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.228342 (E_RNA) where: Base-Base interactions energy: -202.581 where: short stacking energy: -79.813 Base-Backbone interact. energy: -0.464 local terms energy: -84.184050 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -22.230 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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -262.578440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.578440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.905633 (E_RNA) where: Base-Base interactions energy: -189.309 where: short stacking energy: -78.051 Base-Backbone interact. energy: -0.801 local terms energy: -72.796453 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -16.612 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: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -329.004860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.004860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.004860 (E_RNA) where: Base-Base interactions energy: -240.984 where: short stacking energy: -88.504 Base-Backbone interact. energy: -0.298 local terms energy: -87.722624 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -330.231180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.231180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.285075 (E_RNA) where: Base-Base interactions energy: -236.757 where: short stacking energy: -97.122 Base-Backbone interact. energy: -0.704 local terms energy: -92.824332 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -21.837 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: 1 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -327.364904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.364904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.448887 (E_RNA) where: Base-Base interactions energy: -232.707 where: short stacking energy: -95.474 Base-Backbone interact. energy: -0.451 local terms energy: -94.291217 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -19.628 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: 6 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -320.931256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.931256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.955214 (E_RNA) where: Base-Base interactions energy: -226.742 where: short stacking energy: -92.194 Base-Backbone interact. energy: -1.229 local terms energy: -92.984204 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -22.747 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: 3 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -299.819938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.819938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.879332 (E_RNA) where: Base-Base interactions energy: -218.783 where: short stacking energy: -85.446 Base-Backbone interact. energy: -0.298 local terms energy: -80.798043 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -17.896 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: 406 Temperature: 1.221429 Total energy: -286.070815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.070815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.256878 (E_RNA) where: Base-Base interactions energy: -213.746 where: short stacking energy: -76.965 Base-Backbone interact. energy: -1.182 local terms energy: -71.328845 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -290.174046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.174046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.490331 (E_RNA) where: Base-Base interactions energy: -212.061 where: short stacking energy: -79.864 Base-Backbone interact. energy: -0.757 local terms energy: -77.672791 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -17.162 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: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -274.477325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.477325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.813028 (E_RNA) where: Base-Base interactions energy: -193.134 where: short stacking energy: -74.128 Base-Backbone interact. energy: -0.582 local terms energy: -81.097875 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -22.018 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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -328.270972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.270972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.789377 (E_RNA) where: Base-Base interactions energy: -230.639 where: short stacking energy: -88.576 Base-Backbone interact. energy: -0.335 local terms energy: -97.815248 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -330.929408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.929408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.929408 (E_RNA) where: Base-Base interactions energy: -239.120 where: short stacking energy: -95.928 Base-Backbone interact. energy: -1.845 local terms energy: -89.964005 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -22.433 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: 1 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -325.226051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.226051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.395182 (E_RNA) where: Base-Base interactions energy: -226.313 where: short stacking energy: -86.300 Base-Backbone interact. energy: 0.053 local terms energy: -99.135409 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -23.312 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: 6 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -319.750832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.750832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.082131 (E_RNA) where: Base-Base interactions energy: -225.112 where: short stacking energy: -96.605 Base-Backbone interact. energy: -0.810 local terms energy: -94.160057 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -22.985 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -296.521561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.521561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.035456 (E_RNA) where: Base-Base interactions energy: -208.636 where: short stacking energy: -74.179 Base-Backbone interact. energy: -0.201 local terms energy: -88.198047 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -17.446 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: 8 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -289.226824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.226824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.770743 (E_RNA) where: Base-Base interactions energy: -205.484 where: short stacking energy: -74.330 Base-Backbone interact. energy: -0.330 local terms energy: -83.957201 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -255.112793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.112793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.303052 (E_RNA) where: Base-Base interactions energy: -188.338 where: short stacking energy: -66.974 Base-Backbone interact. energy: 0.019 local terms energy: -66.984175 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -248.342749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.342749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.600802 (E_RNA) where: Base-Base interactions energy: -178.195 where: short stacking energy: -60.254 Base-Backbone interact. energy: -0.458 local terms energy: -69.946889 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -323.863010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.863010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.908688 (E_RNA) where: Base-Base interactions energy: -224.765 where: short stacking energy: -78.741 Base-Backbone interact. energy: -0.884 local terms energy: -98.260337 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -24.009 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: 5 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -331.811729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.811729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.889907 (E_RNA) where: Base-Base interactions energy: -246.288 where: short stacking energy: -95.723 Base-Backbone interact. energy: -0.479 local terms energy: -85.123000 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -20.937 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: 408 Temperature: 1.028571 Total energy: -322.989351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.989351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.062551 (E_RNA) where: Base-Base interactions energy: -222.309 where: short stacking energy: -85.106 Base-Backbone interact. energy: -0.444 local terms energy: -100.309951 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -24.020 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: 6 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -315.837333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.837333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.107580 (E_RNA) where: Base-Base interactions energy: -224.704 where: short stacking energy: -90.966 Base-Backbone interact. energy: 0.802 local terms energy: -92.205345 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -19.971 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -295.121591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.121591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.272050 (E_RNA) where: Base-Base interactions energy: -223.526 where: short stacking energy: -79.712 Base-Backbone interact. energy: 1.039 local terms energy: -72.784936 where: bonds (distance) C4'-P energy: -4.385 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -19.432 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: 408 Temperature: 1.221429 Total energy: -287.204053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.204053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.247789 (E_RNA) where: Base-Base interactions energy: -210.339 where: short stacking energy: -71.116 Base-Backbone interact. energy: -0.339 local terms energy: -76.569061 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -8.535 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -21.189 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: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -299.250873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.250873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.515205 (E_RNA) where: Base-Base interactions energy: -222.531 where: short stacking energy: -86.350 Base-Backbone interact. energy: -1.054 local terms energy: -75.929925 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -240.841831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.841831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.230853 (E_RNA) where: Base-Base interactions energy: -156.610 where: short stacking energy: -58.686 Base-Backbone interact. energy: -1.503 local terms energy: -86.117064 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -320.988138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.988138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.018463 (E_RNA) where: Base-Base interactions energy: -226.851 where: short stacking energy: -83.452 Base-Backbone interact. energy: -0.564 local terms energy: -93.602991 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -327.856409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.856409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.933314 (E_RNA) where: Base-Base interactions energy: -232.728 where: short stacking energy: -87.457 Base-Backbone interact. energy: -0.395 local terms energy: -94.810402 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -22.119 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: 5 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -323.445231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.445231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.500943 (E_RNA) where: Base-Base interactions energy: -232.191 where: short stacking energy: -89.924 Base-Backbone interact. energy: -0.359 local terms energy: -90.950668 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -22.687 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: 409 Temperature: 1.092857 Total energy: -316.315242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.315242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.359521 (E_RNA) where: Base-Base interactions energy: -230.824 where: short stacking energy: -90.834 Base-Backbone interact. energy: -0.928 local terms energy: -84.607840 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -20.443 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: 3 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -307.186812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.186812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.296123 (E_RNA) where: Base-Base interactions energy: -222.868 where: short stacking energy: -77.795 Base-Backbone interact. energy: -0.676 local terms energy: -83.752324 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -19.523 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: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -280.807936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.807936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.859329 (E_RNA) where: Base-Base interactions energy: -202.598 where: short stacking energy: -73.949 Base-Backbone interact. energy: -0.408 local terms energy: -77.852590 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -18.654 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: 409 Temperature: 1.285714 Total energy: -269.758153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.758153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.864661 (E_RNA) where: Base-Base interactions energy: -202.338 where: short stacking energy: -67.099 Base-Backbone interact. energy: -0.160 local terms energy: -67.366495 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -11.324 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -16.665 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -262.512685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.512685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.772449 (E_RNA) where: Base-Base interactions energy: -185.133 where: short stacking energy: -75.236 Base-Backbone interact. energy: -0.475 local terms energy: -77.164360 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -330.116392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.116392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.158297 (E_RNA) where: Base-Base interactions energy: -228.611 where: short stacking energy: -86.489 Base-Backbone interact. energy: -0.283 local terms energy: -101.264557 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -20.660 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: 2 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -311.926500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.926500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.211911 (E_RNA) where: Base-Base interactions energy: -223.002 where: short stacking energy: -85.049 Base-Backbone interact. energy: -1.247 local terms energy: -87.963560 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -313.196193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.196193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.334719 (E_RNA) where: Base-Base interactions energy: -221.595 where: short stacking energy: -89.462 Base-Backbone interact. energy: -0.982 local terms energy: -90.757579 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -317.661394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.661394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.697831 (E_RNA) where: Base-Base interactions energy: -233.199 where: short stacking energy: -91.693 Base-Backbone interact. energy: 0.690 local terms energy: -85.188681 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -22.438 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: 410 Temperature: 1.157143 Total energy: -319.660126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.660126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.664743 (E_RNA) where: Base-Base interactions energy: -235.638 where: short stacking energy: -88.336 Base-Backbone interact. energy: -0.305 local terms energy: -83.721505 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -21.343 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: 7 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -290.627223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.627223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.765926 (E_RNA) where: Base-Base interactions energy: -204.998 where: short stacking energy: -79.560 Base-Backbone interact. energy: -1.050 local terms energy: -84.717424 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -20.433 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: 4 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -267.167199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.167199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.419455 (E_RNA) where: Base-Base interactions energy: -189.936 where: short stacking energy: -67.723 Base-Backbone interact. energy: -0.714 local terms energy: -76.769790 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -15.750 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: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -253.797220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.797220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.725817 (E_RNA) where: Base-Base interactions energy: -174.333 where: short stacking energy: -66.289 Base-Backbone interact. energy: -0.680 local terms energy: -79.713074 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -16.579 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: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -332.299839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.299839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.435633 (E_RNA) where: Base-Base interactions energy: -234.237 where: short stacking energy: -92.460 Base-Backbone interact. energy: -0.822 local terms energy: -97.376947 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -22.966 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: 6 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -322.042832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.042832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.098295 (E_RNA) where: Base-Base interactions energy: -228.223 where: short stacking energy: -86.370 Base-Backbone interact. energy: -0.023 local terms energy: -93.851880 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -19.725 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: 2 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -308.761713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.761713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.799841 (E_RNA) where: Base-Base interactions energy: -225.612 where: short stacking energy: -90.270 Base-Backbone interact. energy: -0.884 local terms energy: -82.304798 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -297.504013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.504013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.593514 (E_RNA) where: Base-Base interactions energy: -224.035 where: short stacking energy: -82.589 Base-Backbone interact. energy: -0.446 local terms energy: -73.112664 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -18.413 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: 5 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -314.128952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.128952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.531625 (E_RNA) where: Base-Base interactions energy: -227.695 where: short stacking energy: -79.844 Base-Backbone interact. energy: 0.296 local terms energy: -87.133201 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -24.580 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: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -290.257738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.257738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.498024 (E_RNA) where: Base-Base interactions energy: -218.853 where: short stacking energy: -83.396 Base-Backbone interact. energy: -0.434 local terms energy: -71.210954 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -250.849376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.849376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.240054 (E_RNA) where: Base-Base interactions energy: -180.620 where: short stacking energy: -67.515 Base-Backbone interact. energy: -0.311 local terms energy: -70.309016 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -11.941 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: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -256.751946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.751946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.198999 (E_RNA) where: Base-Base interactions energy: -192.006 where: short stacking energy: -75.479 Base-Backbone interact. energy: -0.641 local terms energy: -64.551944 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -6.560 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -11.909 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: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -329.767253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.767253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.795097 (E_RNA) where: Base-Base interactions energy: -232.156 where: short stacking energy: -93.174 Base-Backbone interact. energy: -0.552 local terms energy: -97.086898 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -318.898783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.898783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.967928 (E_RNA) where: Base-Base interactions energy: -228.448 where: short stacking energy: -87.702 Base-Backbone interact. energy: -0.666 local terms energy: -89.854665 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -20.968 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: 2 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -327.247877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.247877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.555061 (E_RNA) where: Base-Base interactions energy: -234.574 where: short stacking energy: -94.524 Base-Backbone interact. energy: 0.006 local terms energy: -92.986897 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -26.215 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: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -312.150601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.150601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.173536 (E_RNA) where: Base-Base interactions energy: -223.820 where: short stacking energy: -80.792 Base-Backbone interact. energy: -0.586 local terms energy: -87.767607 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -21.164 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: 5 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -308.001834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.001834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.170202 (E_RNA) where: Base-Base interactions energy: -213.749 where: short stacking energy: -85.990 Base-Backbone interact. energy: -1.380 local terms energy: -93.041594 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -283.009790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.009790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.267363 (E_RNA) where: Base-Base interactions energy: -200.238 where: short stacking energy: -72.738 Base-Backbone interact. energy: -0.012 local terms energy: -83.018188 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -17.331 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: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -284.958768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.958768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.099945 (E_RNA) where: Base-Base interactions energy: -215.660 where: short stacking energy: -79.095 Base-Backbone interact. energy: -0.534 local terms energy: -68.906025 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -17.727 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: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -259.349018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.349018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.449397 (E_RNA) where: Base-Base interactions energy: -176.405 where: short stacking energy: -62.670 Base-Backbone interact. energy: -1.441 local terms energy: -81.602501 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -15.666 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: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -343.319992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.319992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.319992 (E_RNA) where: Base-Base interactions energy: -246.936 where: short stacking energy: -97.773 Base-Backbone interact. energy: -0.335 local terms energy: -96.048813 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -321.075494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.075494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.147950 (E_RNA) where: Base-Base interactions energy: -238.786 where: short stacking energy: -91.118 Base-Backbone interact. energy: -0.242 local terms energy: -82.120029 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -20.084 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: 6 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -322.076782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.076782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.174860 (E_RNA) where: Base-Base interactions energy: -224.576 where: short stacking energy: -90.308 Base-Backbone interact. energy: -0.334 local terms energy: -97.264718 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -25.612 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: 3 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -314.337569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.337569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.428744 (E_RNA) where: Base-Base interactions energy: -227.821 where: short stacking energy: -88.492 Base-Backbone interact. energy: 1.305 local terms energy: -87.912346 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -19.567 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: 5 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -317.828951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.828951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.937678 (E_RNA) where: Base-Base interactions energy: -228.308 where: short stacking energy: -83.140 Base-Backbone interact. energy: -0.744 local terms energy: -88.885709 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -24.607 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -300.303190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.303190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.447180 (E_RNA) where: Base-Base interactions energy: -212.518 where: short stacking energy: -77.322 Base-Backbone interact. energy: -0.926 local terms energy: -87.003384 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -281.060865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.060865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.247052 (E_RNA) where: Base-Base interactions energy: -204.674 where: short stacking energy: -76.716 Base-Backbone interact. energy: -1.742 local terms energy: -74.830431 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -15.155 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: 413 Temperature: 1.350000 Total energy: -258.330026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.330026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.413851 (E_RNA) where: Base-Base interactions energy: -180.117 where: short stacking energy: -72.882 Base-Backbone interact. energy: -0.659 local terms energy: -77.638569 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -12.339 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: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -330.104004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.104004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.237044 (E_RNA) where: Base-Base interactions energy: -226.991 where: short stacking energy: -89.608 Base-Backbone interact. energy: 0.341 local terms energy: -103.587427 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -24.552 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: 414 Temperature: 0.964286 Total energy: -329.820954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.820954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.911483 (E_RNA) where: Base-Base interactions energy: -233.261 where: short stacking energy: -92.810 Base-Backbone interact. energy: -0.444 local terms energy: -96.206927 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -21.409 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: 6 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -327.388566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.388566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.433539 (E_RNA) where: Base-Base interactions energy: -231.843 where: short stacking energy: -94.663 Base-Backbone interact. energy: -0.489 local terms energy: -95.100950 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -25.743 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: 414 Temperature: 1.092857 Total energy: -312.715206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.715206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.995585 (E_RNA) where: Base-Base interactions energy: -222.270 where: short stacking energy: -85.725 Base-Backbone interact. energy: -0.520 local terms energy: -90.206038 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -24.803 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: 414 Temperature: 1.157143 Total energy: -322.781695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.781695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.862401 (E_RNA) where: Base-Base interactions energy: -235.375 where: short stacking energy: -94.817 Base-Backbone interact. energy: 0.114 local terms energy: -87.601520 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -22.976 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: 8 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -278.756134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.756134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.848224 (E_RNA) where: Base-Base interactions energy: -200.138 where: short stacking energy: -70.821 Base-Backbone interact. energy: -0.969 local terms energy: -77.740866 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -20.289 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: 414 Temperature: 1.285714 Total energy: -285.463422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.463422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.499424 (E_RNA) where: Base-Base interactions energy: -199.557 where: short stacking energy: -76.363 Base-Backbone interact. energy: -0.519 local terms energy: -85.423512 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -18.214 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -261.151483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.151483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.293537 (E_RNA) where: Base-Base interactions energy: -180.458 where: short stacking energy: -65.370 Base-Backbone interact. energy: -0.353 local terms energy: -80.482652 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -11.841 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: 415 Temperature: 0.900000 Total energy: -326.570679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.570679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.645389 (E_RNA) where: Base-Base interactions energy: -227.037 where: short stacking energy: -89.073 Base-Backbone interact. energy: -1.027 local terms energy: -98.581512 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -26.114 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: 6 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -321.793434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.793434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.830034 (E_RNA) where: Base-Base interactions energy: -223.945 where: short stacking energy: -86.863 Base-Backbone interact. energy: -0.209 local terms energy: -97.675556 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -313.455637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.455637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.581283 (E_RNA) where: Base-Base interactions energy: -222.036 where: short stacking energy: -79.529 Base-Backbone interact. energy: -0.452 local terms energy: -91.093308 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -313.789928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.789928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.926191 (E_RNA) where: Base-Base interactions energy: -231.833 where: short stacking energy: -100.527 Base-Backbone interact. energy: -1.076 local terms energy: -81.017249 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -25.380 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: 3 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -317.504584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.504584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.528656 (E_RNA) where: Base-Base interactions energy: -230.966 where: short stacking energy: -85.669 Base-Backbone interact. energy: 0.392 local terms energy: -86.955226 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -24.606 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: 415 Temperature: 1.221429 Total energy: -292.169882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.169882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.186897 (E_RNA) where: Base-Base interactions energy: -215.203 where: short stacking energy: -79.147 Base-Backbone interact. energy: -1.139 local terms energy: -75.844689 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -18.540 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: 8 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -253.825461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.825461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.171979 (E_RNA) where: Base-Base interactions energy: -172.986 where: short stacking energy: -69.770 Base-Backbone interact. energy: -0.466 local terms energy: -80.720122 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -15.067 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -269.629067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.629067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.813637 (E_RNA) where: Base-Base interactions energy: -201.579 where: short stacking energy: -72.394 Base-Backbone interact. energy: 0.538 local terms energy: -68.772805 where: bonds (distance) C4'-P energy: -9.763 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -19.745 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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -332.806814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.806814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.925291 (E_RNA) where: Base-Base interactions energy: -239.671 where: short stacking energy: -84.395 Base-Backbone interact. energy: -0.469 local terms energy: -92.784772 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -22.818 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: 416 Temperature: 0.964286 Total energy: -328.489397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.489397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.648952 (E_RNA) where: Base-Base interactions energy: -237.428 where: short stacking energy: -96.803 Base-Backbone interact. energy: 0.135 local terms energy: -91.356167 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -317.359211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.359211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.411343 (E_RNA) where: Base-Base interactions energy: -221.912 where: short stacking energy: -87.480 Base-Backbone interact. energy: -0.325 local terms energy: -95.174453 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -20.034 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: 5 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -309.466529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.466529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.535168 (E_RNA) where: Base-Base interactions energy: -218.201 where: short stacking energy: -88.509 Base-Backbone interact. energy: -1.015 local terms energy: -90.319318 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -280.522245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.522245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.659432 (E_RNA) where: Base-Base interactions energy: -198.276 where: short stacking energy: -69.321 Base-Backbone interact. energy: -0.950 local terms energy: -81.432839 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -302.941857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.941857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.961059 (E_RNA) where: Base-Base interactions energy: -221.326 where: short stacking energy: -85.192 Base-Backbone interact. energy: -0.411 local terms energy: -81.223861 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -26.130 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: 4 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -277.672979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.672979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.718448 (E_RNA) where: Base-Base interactions energy: -208.727 where: short stacking energy: -71.993 Base-Backbone interact. energy: -1.175 local terms energy: -67.815515 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -7.217 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -13.810 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: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -271.711540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.711540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.839339 (E_RNA) where: Base-Base interactions energy: -197.421 where: short stacking energy: -78.376 Base-Backbone interact. energy: -1.037 local terms energy: -73.380538 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -16.408 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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -341.197780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.197780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.359518 (E_RNA) where: Base-Base interactions energy: -242.212 where: short stacking energy: -102.026 Base-Backbone interact. energy: -1.028 local terms energy: -98.119493 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -329.536810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.536810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.613921 (E_RNA) where: Base-Base interactions energy: -241.298 where: short stacking energy: -93.739 Base-Backbone interact. energy: -0.381 local terms energy: -87.934847 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -20.634 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: 2 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -323.187148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.187148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.187148 (E_RNA) where: Base-Base interactions energy: -236.153 where: short stacking energy: -96.389 Base-Backbone interact. energy: -0.103 local terms energy: -86.931749 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -323.092211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.092211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.392720 (E_RNA) where: Base-Base interactions energy: -234.062 where: short stacking energy: -103.829 Base-Backbone interact. energy: 4.471 local terms energy: -93.802114 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -25.750 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: 7 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -291.863648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.863648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.931740 (E_RNA) where: Base-Base interactions energy: -211.896 where: short stacking energy: -76.228 Base-Backbone interact. energy: -0.662 local terms energy: -79.373623 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -17.238 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: 4 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -278.367745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.367745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.572836 (E_RNA) where: Base-Base interactions energy: -209.539 where: short stacking energy: -83.806 Base-Backbone interact. energy: -0.633 local terms energy: -68.401114 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -2.362 tors. eta vs tors. theta energy: -19.286 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -301.373720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.373720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.612233 (E_RNA) where: Base-Base interactions energy: -214.200 where: short stacking energy: -79.296 Base-Backbone interact. energy: -0.357 local terms energy: -87.054933 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -21.553 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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -262.468060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.468060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.594010 (E_RNA) where: Base-Base interactions energy: -195.412 where: short stacking energy: -73.605 Base-Backbone interact. energy: -0.743 local terms energy: -66.439173 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -9.019 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -348.081530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.081530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.096165 (E_RNA) where: Base-Base interactions energy: -251.920 where: short stacking energy: -95.669 Base-Backbone interact. energy: -0.361 local terms energy: -95.814894 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -21.730 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: 1 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -335.274935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.274935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.332340 (E_RNA) where: Base-Base interactions energy: -239.157 where: short stacking energy: -93.813 Base-Backbone interact. energy: -0.815 local terms energy: -95.360815 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -23.374 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: 418 Temperature: 1.028571 Total energy: -328.570703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.570703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.617033 (E_RNA) where: Base-Base interactions energy: -236.801 where: short stacking energy: -101.397 Base-Backbone interact. energy: -0.661 local terms energy: -91.154536 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -24.406 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: 2 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -310.792695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.792695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.957096 (E_RNA) where: Base-Base interactions energy: -228.289 where: short stacking energy: -88.204 Base-Backbone interact. energy: 2.493 local terms energy: -85.160901 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -22.377 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: 4 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -286.655705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.655705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.770859 (E_RNA) where: Base-Base interactions energy: -206.592 where: short stacking energy: -74.927 Base-Backbone interact. energy: -0.236 local terms energy: -79.942727 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -15.049 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: 7 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -286.936360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.936360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.258123 (E_RNA) where: Base-Base interactions energy: -202.630 where: short stacking energy: -79.047 Base-Backbone interact. energy: -0.534 local terms energy: -84.094091 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -301.168065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.168065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.592196 (E_RNA) where: Base-Base interactions energy: -214.123 where: short stacking energy: -85.633 Base-Backbone interact. energy: -0.387 local terms energy: -87.082715 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -24.335 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: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -275.942547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.942547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.957973 (E_RNA) where: Base-Base interactions energy: -198.164 where: short stacking energy: -79.647 Base-Backbone interact. energy: -1.279 local terms energy: -76.514226 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -344.911723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.911723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.931515 (E_RNA) where: Base-Base interactions energy: -245.662 where: short stacking energy: -94.725 Base-Backbone interact. energy: 0.744 local terms energy: -100.014153 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -21.097 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: 419 Temperature: 0.964286 Total energy: -345.166331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.166331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.227827 (E_RNA) where: Base-Base interactions energy: -249.562 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.939 local terms energy: -94.727278 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -19.811 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: 5 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -332.138839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.138839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.162938 (E_RNA) where: Base-Base interactions energy: -238.959 where: short stacking energy: -102.397 Base-Backbone interact. energy: 0.572 local terms energy: -93.775828 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -26.021 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: 4 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -292.197830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.197830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.305464 (E_RNA) where: Base-Base interactions energy: -210.478 where: short stacking energy: -78.735 Base-Backbone interact. energy: -0.369 local terms energy: -81.458459 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -19.267 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: 2 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -309.209484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.209484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.472288 (E_RNA) where: Base-Base interactions energy: -228.681 where: short stacking energy: -84.084 Base-Backbone interact. energy: -0.567 local terms energy: -80.224579 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -19.902 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: 3 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -312.055514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.055514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.072748 (E_RNA) where: Base-Base interactions energy: -231.649 where: short stacking energy: -87.195 Base-Backbone interact. energy: -0.424 local terms energy: -79.999439 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -20.763 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: 7 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -267.639480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.639480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.814739 (E_RNA) where: Base-Base interactions energy: -186.489 where: short stacking energy: -74.650 Base-Backbone interact. energy: -0.415 local terms energy: -80.910678 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -273.338402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.338402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.407564 (E_RNA) where: Base-Base interactions energy: -198.929 where: short stacking energy: -78.653 Base-Backbone interact. energy: 3.024 local terms energy: -77.502719 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -342.466641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.466641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.759591 (E_RNA) where: Base-Base interactions energy: -246.631 where: short stacking energy: -97.632 Base-Backbone interact. energy: -0.346 local terms energy: -95.782573 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -329.772166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.772166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.809738 (E_RNA) where: Base-Base interactions energy: -236.738 where: short stacking energy: -95.262 Base-Backbone interact. energy: -0.575 local terms energy: -92.496360 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -22.651 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: 4 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -307.658426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.658426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.711582 (E_RNA) where: Base-Base interactions energy: -221.331 where: short stacking energy: -88.808 Base-Backbone interact. energy: -0.546 local terms energy: -85.835023 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -317.707138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.707138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.950477 (E_RNA) where: Base-Base interactions energy: -230.339 where: short stacking energy: -91.012 Base-Backbone interact. energy: -0.842 local terms energy: -86.769741 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -21.210 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: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -311.623068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.623068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.636008 (E_RNA) where: Base-Base interactions energy: -229.458 where: short stacking energy: -87.009 Base-Backbone interact. energy: -0.528 local terms energy: -81.650022 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -20.963 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: 420 Temperature: 1.221429 Total energy: -297.601656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.601656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.073664 (E_RNA) where: Base-Base interactions energy: -213.380 where: short stacking energy: -85.652 Base-Backbone interact. energy: -1.248 local terms energy: -83.445656 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -20.856 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: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -257.852151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.852151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.479607 (E_RNA) where: Base-Base interactions energy: -177.137 where: short stacking energy: -69.150 Base-Backbone interact. energy: 0.427 local terms energy: -81.770285 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -272.354071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.354071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.476207 (E_RNA) where: Base-Base interactions energy: -204.961 where: short stacking energy: -77.596 Base-Backbone interact. energy: -0.802 local terms energy: -66.712893 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -9.391 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -17.683 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: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -340.957530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.957530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.191692 (E_RNA) where: Base-Base interactions energy: -249.389 where: short stacking energy: -96.094 Base-Backbone interact. energy: -0.191 local terms energy: -91.612274 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -22.046 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: 4 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -325.194209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.194209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.230325 (E_RNA) where: Base-Base interactions energy: -246.332 where: short stacking energy: -96.768 Base-Backbone interact. energy: -0.464 local terms energy: -78.434250 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -24.394 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: 1 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -322.067716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.067716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.128915 (E_RNA) where: Base-Base interactions energy: -225.267 where: short stacking energy: -86.807 Base-Backbone interact. energy: -0.499 local terms energy: -96.362621 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -299.865377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.865377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.548480 (E_RNA) where: Base-Base interactions energy: -217.389 where: short stacking energy: -84.421 Base-Backbone interact. energy: -0.514 local terms energy: -82.645668 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -301.806769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.806769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.082010 (E_RNA) where: Base-Base interactions energy: -215.818 where: short stacking energy: -79.876 Base-Backbone interact. energy: -0.523 local terms energy: -85.740763 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -19.745 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: 8 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -279.818692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.818692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.021503 (E_RNA) where: Base-Base interactions energy: -197.030 where: short stacking energy: -71.955 Base-Backbone interact. energy: -0.134 local terms energy: -82.857764 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -16.254 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: 2 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -296.660200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.660200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.685514 (E_RNA) where: Base-Base interactions energy: -222.365 where: short stacking energy: -85.193 Base-Backbone interact. energy: 0.365 local terms energy: -74.685660 where: bonds (distance) C4'-P energy: -9.742 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -270.103152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.103152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.179788 (E_RNA) where: Base-Base interactions energy: -186.611 where: short stacking energy: -70.321 Base-Backbone interact. energy: -0.553 local terms energy: -83.015960 where: bonds (distance) C4'-P energy: -11.111 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -15.862 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -327.313512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.313512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.407439 (E_RNA) where: Base-Base interactions energy: -232.400 where: short stacking energy: -90.293 Base-Backbone interact. energy: -0.518 local terms energy: -94.489529 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -21.639 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: 4 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -315.858084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.858084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.905056 (E_RNA) where: Base-Base interactions energy: -227.445 where: short stacking energy: -96.002 Base-Backbone interact. energy: -0.418 local terms energy: -88.041952 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -22.472 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: 1 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -322.309647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.309647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.370847 (E_RNA) where: Base-Base interactions energy: -225.157 where: short stacking energy: -87.049 Base-Backbone interact. energy: -0.621 local terms energy: -96.593091 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -304.560343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.560343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.766509 (E_RNA) where: Base-Base interactions energy: -218.174 where: short stacking energy: -81.625 Base-Backbone interact. energy: 2.811 local terms energy: -89.403207 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -20.501 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: 5 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -304.445398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.445398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.950771 (E_RNA) where: Base-Base interactions energy: -220.178 where: short stacking energy: -83.945 Base-Backbone interact. energy: -0.215 local terms energy: -84.557674 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -24.303 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: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -294.262731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.262731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.270428 (E_RNA) where: Base-Base interactions energy: -206.461 where: short stacking energy: -74.291 Base-Backbone interact. energy: -1.184 local terms energy: -86.625372 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -297.528326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.528326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.674572 (E_RNA) where: Base-Base interactions energy: -211.469 where: short stacking energy: -88.133 Base-Backbone interact. energy: -0.417 local terms energy: -85.788227 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -260.971596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.971596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.794146 (E_RNA) where: Base-Base interactions energy: -186.859 where: short stacking energy: -77.713 Base-Backbone interact. energy: -0.710 local terms energy: -74.225964 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -10.984 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.823 (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: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -330.892793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.892793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.156309 (E_RNA) where: Base-Base interactions energy: -228.368 where: short stacking energy: -89.789 Base-Backbone interact. energy: -1.662 local terms energy: -101.126595 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -313.293556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.293556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.409231 (E_RNA) where: Base-Base interactions energy: -219.071 where: short stacking energy: -87.145 Base-Backbone interact. energy: -0.432 local terms energy: -93.906352 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -22.141 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: 1 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -320.681330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.681330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.729974 (E_RNA) where: Base-Base interactions energy: -233.448 where: short stacking energy: -92.844 Base-Backbone interact. energy: -0.132 local terms energy: -87.150266 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -21.095 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: 5 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -315.529444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.529444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.614006 (E_RNA) where: Base-Base interactions energy: -229.586 where: short stacking energy: -92.337 Base-Backbone interact. energy: -0.376 local terms energy: -85.652059 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -25.105 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: 423 Temperature: 1.157143 Total energy: -305.933779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.933779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.131070 (E_RNA) where: Base-Base interactions energy: -217.390 where: short stacking energy: -81.441 Base-Backbone interact. energy: -0.254 local terms energy: -88.487040 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -23.661 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: 2 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -306.312459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.312459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.049107 (E_RNA) where: Base-Base interactions energy: -210.778 where: short stacking energy: -79.749 Base-Backbone interact. energy: -0.586 local terms energy: -95.685539 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -22.182 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: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -271.642779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.642779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.263322 (E_RNA) where: Base-Base interactions energy: -197.769 where: short stacking energy: -75.597 Base-Backbone interact. energy: -0.822 local terms energy: -73.672025 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -16.196 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: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -240.909125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.909125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.350033 (E_RNA) where: Base-Base interactions energy: -178.476 where: short stacking energy: -64.650 Base-Backbone interact. energy: -0.899 local terms energy: -61.974437 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -13.983 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: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -322.489755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.489755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.580451 (E_RNA) where: Base-Base interactions energy: -232.633 where: short stacking energy: -96.391 Base-Backbone interact. energy: -0.901 local terms energy: -89.046323 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -20.375 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: 6 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -314.116674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.116674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.219760 (E_RNA) where: Base-Base interactions energy: -220.917 where: short stacking energy: -88.690 Base-Backbone interact. energy: -0.936 local terms energy: -92.366761 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -310.833962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.833962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.044429 (E_RNA) where: Base-Base interactions energy: -224.207 where: short stacking energy: -82.334 Base-Backbone interact. energy: -0.694 local terms energy: -86.144153 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -321.851455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.851455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.164735 (E_RNA) where: Base-Base interactions energy: -225.475 where: short stacking energy: -90.915 Base-Backbone interact. energy: -0.541 local terms energy: -96.148493 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -19.975 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: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -307.204294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.204294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.462139 (E_RNA) where: Base-Base interactions energy: -226.636 where: short stacking energy: -80.305 Base-Backbone interact. energy: 1.174 local terms energy: -82.000665 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -17.191 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: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -286.638354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.638354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.853806 (E_RNA) where: Base-Base interactions energy: -201.977 where: short stacking energy: -76.703 Base-Backbone interact. energy: 1.914 local terms energy: -86.791375 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -279.255874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.255874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.398372 (E_RNA) where: Base-Base interactions energy: -200.431 where: short stacking energy: -72.921 Base-Backbone interact. energy: -1.080 local terms energy: -77.887577 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -262.378868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.378868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.667839 (E_RNA) where: Base-Base interactions energy: -182.337 where: short stacking energy: -66.681 Base-Backbone interact. energy: -1.528 local terms energy: -78.802308 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -16.279 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: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -329.133066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.133066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.409428 (E_RNA) where: Base-Base interactions energy: -228.848 where: short stacking energy: -90.969 Base-Backbone interact. energy: -0.775 local terms energy: -99.786663 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -311.203578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.203578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.217305 (E_RNA) where: Base-Base interactions energy: -226.352 where: short stacking energy: -87.374 Base-Backbone interact. energy: -0.509 local terms energy: -84.356377 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -18.331 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: 5 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -320.776313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.776313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.938124 (E_RNA) where: Base-Base interactions energy: -231.359 where: short stacking energy: -93.832 Base-Backbone interact. energy: -0.848 local terms energy: -88.730694 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -23.089 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: 2 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -307.862692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.862692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.910055 (E_RNA) where: Base-Base interactions energy: -216.467 where: short stacking energy: -84.473 Base-Backbone interact. energy: -0.392 local terms energy: -91.050866 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -23.876 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: 1 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -316.340438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.340438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.813191 (E_RNA) where: Base-Base interactions energy: -224.394 where: short stacking energy: -84.047 Base-Backbone interact. energy: -0.421 local terms energy: -91.997497 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -288.183870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.183870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.546789 (E_RNA) where: Base-Base interactions energy: -206.762 where: short stacking energy: -75.962 Base-Backbone interact. energy: -0.419 local terms energy: -81.365599 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -22.140 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: 8 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -289.028271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.028271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.445461 (E_RNA) where: Base-Base interactions energy: -201.077 where: short stacking energy: -70.933 Base-Backbone interact. energy: -0.685 local terms energy: -87.684105 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -24.702 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: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -257.907772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.907772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.093498 (E_RNA) where: Base-Base interactions energy: -187.191 where: short stacking energy: -73.784 Base-Backbone interact. energy: -0.681 local terms energy: -70.222068 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -7.243 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -16.778 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: 426 Temperature: 0.900000 Total energy: -324.619021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.619021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.651962 (E_RNA) where: Base-Base interactions energy: -228.508 where: short stacking energy: -84.121 Base-Backbone interact. energy: -0.421 local terms energy: -95.723044 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -319.047377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.047377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.209718 (E_RNA) where: Base-Base interactions energy: -235.006 where: short stacking energy: -84.928 Base-Backbone interact. energy: -0.335 local terms energy: -83.868686 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -19.105 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: 2 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -326.831207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.831207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.908335 (E_RNA) where: Base-Base interactions energy: -239.450 where: short stacking energy: -89.021 Base-Backbone interact. energy: 1.085 local terms energy: -88.543327 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -310.809168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.809168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.966929 (E_RNA) where: Base-Base interactions energy: -224.707 where: short stacking energy: -89.148 Base-Backbone interact. energy: -0.409 local terms energy: -85.851764 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -306.720335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.720335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.078786 (E_RNA) where: Base-Base interactions energy: -232.771 where: short stacking energy: -92.462 Base-Backbone interact. energy: -0.220 local terms energy: -74.088676 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -295.468602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.468602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.037183 (E_RNA) where: Base-Base interactions energy: -211.345 where: short stacking energy: -72.995 Base-Backbone interact. energy: -0.448 local terms energy: -84.243802 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -261.182286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.182286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.572892 (E_RNA) where: Base-Base interactions energy: -192.201 where: short stacking energy: -75.997 Base-Backbone interact. energy: -0.188 local terms energy: -69.184487 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -7.409 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -15.995 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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -286.127556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.127556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.127556 (E_RNA) where: Base-Base interactions energy: -209.735 where: short stacking energy: -79.329 Base-Backbone interact. energy: -0.276 local terms energy: -76.116491 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -332.377642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.377642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.508416 (E_RNA) where: Base-Base interactions energy: -236.655 where: short stacking energy: -93.704 Base-Backbone interact. energy: -1.475 local terms energy: -94.378021 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -20.732 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: 2 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -326.167475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.167475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.375059 (E_RNA) where: Base-Base interactions energy: -227.265 where: short stacking energy: -85.490 Base-Backbone interact. energy: -0.481 local terms energy: -98.628769 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -23.063 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: 6 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -315.526283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.526283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.573849 (E_RNA) where: Base-Base interactions energy: -213.652 where: short stacking energy: -81.623 Base-Backbone interact. energy: -0.440 local terms energy: -101.482105 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -319.497018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.497018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.547771 (E_RNA) where: Base-Base interactions energy: -233.645 where: short stacking energy: -90.100 Base-Backbone interact. energy: -0.131 local terms energy: -85.771405 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -307.006557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.006557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.177254 (E_RNA) where: Base-Base interactions energy: -223.147 where: short stacking energy: -90.915 Base-Backbone interact. energy: 1.362 local terms energy: -85.392294 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -21.110 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: 7 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -267.772762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.772762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.903289 (E_RNA) where: Base-Base interactions energy: -195.877 where: short stacking energy: -72.589 Base-Backbone interact. energy: -0.021 local terms energy: -72.005422 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -12.324 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -272.961817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.961817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.787145 (E_RNA) where: Base-Base interactions energy: -203.119 where: short stacking energy: -79.708 Base-Backbone interact. energy: -0.334 local terms energy: -75.333867 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -283.627597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.627597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.666234 (E_RNA) where: Base-Base interactions energy: -193.695 where: short stacking energy: -78.048 Base-Backbone interact. energy: -0.692 local terms energy: -89.279373 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -19.169 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: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -333.124829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.124829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.294760 (E_RNA) where: Base-Base interactions energy: -238.063 where: short stacking energy: -92.213 Base-Backbone interact. energy: -1.095 local terms energy: -94.136837 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -24.349 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: 4 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -335.996996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.996996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.080743 (E_RNA) where: Base-Base interactions energy: -240.374 where: short stacking energy: -90.892 Base-Backbone interact. energy: -0.644 local terms energy: -95.061952 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -21.063 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: 428 Temperature: 1.028571 Total energy: -317.304344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.304344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.490829 (E_RNA) where: Base-Base interactions energy: -235.499 where: short stacking energy: -89.143 Base-Backbone interact. energy: -0.149 local terms energy: -81.842515 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -21.414 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: 6 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -311.010028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.010028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.045005 (E_RNA) where: Base-Base interactions energy: -219.733 where: short stacking energy: -82.469 Base-Backbone interact. energy: -0.536 local terms energy: -90.776127 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -22.463 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: 428 Temperature: 1.157143 Total energy: -284.342654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.342654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.582204 (E_RNA) where: Base-Base interactions energy: -203.448 where: short stacking energy: -81.548 Base-Backbone interact. energy: -1.769 local terms energy: -79.365000 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -18.826 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: 7 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -271.323474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.323474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.450235 (E_RNA) where: Base-Base interactions energy: -195.331 where: short stacking energy: -70.058 Base-Backbone interact. energy: -0.308 local terms energy: -75.811995 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -15.083 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: 428 Temperature: 1.285714 Total energy: -277.235546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.235546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.582688 (E_RNA) where: Base-Base interactions energy: -199.911 where: short stacking energy: -71.765 Base-Backbone interact. energy: -1.208 local terms energy: -76.463358 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -249.412674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.412674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.693152 (E_RNA) where: Base-Base interactions energy: -179.085 where: short stacking energy: -60.466 Base-Backbone interact. energy: -0.254 local terms energy: -70.354055 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -12.225 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: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -336.120175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.120175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.464196 (E_RNA) where: Base-Base interactions energy: -236.228 where: short stacking energy: -92.870 Base-Backbone interact. energy: -0.366 local terms energy: -99.870258 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -328.075355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.075355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.162351 (E_RNA) where: Base-Base interactions energy: -235.209 where: short stacking energy: -91.366 Base-Backbone interact. energy: -0.703 local terms energy: -92.250502 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -20.951 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: 4 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -325.556603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.556603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.688184 (E_RNA) where: Base-Base interactions energy: -233.959 where: short stacking energy: -96.339 Base-Backbone interact. energy: -0.816 local terms energy: -90.913351 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -301.273813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.273813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.285601 (E_RNA) where: Base-Base interactions energy: -214.876 where: short stacking energy: -76.994 Base-Backbone interact. energy: -0.565 local terms energy: -85.844408 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -22.556 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: 429 Temperature: 1.157143 Total energy: -303.953695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.953695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.052673 (E_RNA) where: Base-Base interactions energy: -215.203 where: short stacking energy: -87.792 Base-Backbone interact. energy: -0.372 local terms energy: -88.477828 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -22.585 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: 429 Temperature: 1.221429 Total energy: -280.517159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.517159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.634011 (E_RNA) where: Base-Base interactions energy: -195.710 where: short stacking energy: -72.520 Base-Backbone interact. energy: -1.286 local terms energy: -83.637424 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -259.826959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.826959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.421985 (E_RNA) where: Base-Base interactions energy: -183.432 where: short stacking energy: -64.693 Base-Backbone interact. energy: 0.531 local terms energy: -77.520754 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -267.256330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.256330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.424262 (E_RNA) where: Base-Base interactions energy: -196.730 where: short stacking energy: -69.035 Base-Backbone interact. energy: -0.234 local terms energy: -70.460559 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -329.863911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.863911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.020734 (E_RNA) where: Base-Base interactions energy: -234.967 where: short stacking energy: -91.713 Base-Backbone interact. energy: -0.785 local terms energy: -94.268166 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -21.414 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: 2 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -329.360129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.360129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.398293 (E_RNA) where: Base-Base interactions energy: -234.213 where: short stacking energy: -92.620 Base-Backbone interact. energy: -0.486 local terms energy: -94.698470 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -328.019825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.019825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.104686 (E_RNA) where: Base-Base interactions energy: -234.874 where: short stacking energy: -91.927 Base-Backbone interact. energy: -0.340 local terms energy: -92.890615 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -22.427 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: 430 Temperature: 1.092857 Total energy: -310.106616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.106616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.133985 (E_RNA) where: Base-Base interactions energy: -221.302 where: short stacking energy: -91.966 Base-Backbone interact. energy: -0.737 local terms energy: -88.095532 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -298.446037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.446037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.492837 (E_RNA) where: Base-Base interactions energy: -217.578 where: short stacking energy: -89.629 Base-Backbone interact. energy: -0.373 local terms energy: -80.542410 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -304.186247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.186247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.313600 (E_RNA) where: Base-Base interactions energy: -217.515 where: short stacking energy: -82.715 Base-Backbone interact. energy: -0.482 local terms energy: -86.316648 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -18.873 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: 3 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -267.986333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.986333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.019537 (E_RNA) where: Base-Base interactions energy: -196.959 where: short stacking energy: -67.431 Base-Backbone interact. energy: -0.489 local terms energy: -70.572120 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -2.513 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -254.942156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.942156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.293059 (E_RNA) where: Base-Base interactions energy: -188.943 where: short stacking energy: -71.203 Base-Backbone interact. energy: -0.169 local terms energy: -66.180435 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -12.379 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: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -326.751019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.751019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.889788 (E_RNA) where: Base-Base interactions energy: -227.729 where: short stacking energy: -85.791 Base-Backbone interact. energy: -0.324 local terms energy: -98.837404 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -332.013950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.013950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.191640 (E_RNA) where: Base-Base interactions energy: -236.545 where: short stacking energy: -94.494 Base-Backbone interact. energy: -1.044 local terms energy: -94.602315 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -312.864970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.864970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.913468 (E_RNA) where: Base-Base interactions energy: -228.059 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.768 local terms energy: -84.087181 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -22.334 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: 4 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -314.447717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.447717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.630890 (E_RNA) where: Base-Base interactions energy: -219.019 where: short stacking energy: -85.035 Base-Backbone interact. energy: -0.418 local terms energy: -95.193414 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -22.415 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: 8 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -295.636363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.636363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.718452 (E_RNA) where: Base-Base interactions energy: -217.267 where: short stacking energy: -80.449 Base-Backbone interact. energy: -0.315 local terms energy: -78.136126 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -18.689 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: 5 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -289.023834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.023834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.238433 (E_RNA) where: Base-Base interactions energy: -208.570 where: short stacking energy: -77.911 Base-Backbone interact. energy: 0.841 local terms energy: -81.509841 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -266.319517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.319517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.468136 (E_RNA) where: Base-Base interactions energy: -202.532 where: short stacking energy: -67.078 Base-Backbone interact. energy: -0.330 local terms energy: -63.606782 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -10.909 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -16.122 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: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -257.331726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.331726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.511691 (E_RNA) where: Base-Base interactions energy: -185.087 where: short stacking energy: -63.282 Base-Backbone interact. energy: -1.496 local terms energy: -70.928628 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -12.344 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: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -334.607611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.607611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.629517 (E_RNA) where: Base-Base interactions energy: -237.508 where: short stacking energy: -94.599 Base-Backbone interact. energy: -0.477 local terms energy: -96.644429 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -21.587 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: 1 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -331.200619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.200619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.243600 (E_RNA) where: Base-Base interactions energy: -244.068 where: short stacking energy: -103.104 Base-Backbone interact. energy: -0.356 local terms energy: -86.819927 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -11.424 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -322.411605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.411605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.566359 (E_RNA) where: Base-Base interactions energy: -232.447 where: short stacking energy: -92.681 Base-Backbone interact. energy: -0.341 local terms energy: -89.779292 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -26.177 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: 6 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -320.104950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.104950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.292494 (E_RNA) where: Base-Base interactions energy: -232.804 where: short stacking energy: -94.360 Base-Backbone interact. energy: -0.205 local terms energy: -87.283034 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -23.579 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: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -301.225525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.225525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.354909 (E_RNA) where: Base-Base interactions energy: -215.738 where: short stacking energy: -83.537 Base-Backbone interact. energy: -0.133 local terms energy: -85.484077 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -19.014 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: 8 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -289.835044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.835044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.049718 (E_RNA) where: Base-Base interactions energy: -204.392 where: short stacking energy: -80.938 Base-Backbone interact. energy: -1.037 local terms energy: -84.620846 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -256.597612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.597612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.639079 (E_RNA) where: Base-Base interactions energy: -180.122 where: short stacking energy: -68.112 Base-Backbone interact. energy: -0.455 local terms energy: -77.061980 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 1.041 (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: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -243.713308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.713308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.976539 (E_RNA) where: Base-Base interactions energy: -172.529 where: short stacking energy: -64.457 Base-Backbone interact. energy: -1.073 local terms energy: -70.374592 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -342.909901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.909901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.009374 (E_RNA) where: Base-Base interactions energy: -256.159 where: short stacking energy: -103.208 Base-Backbone interact. energy: -0.256 local terms energy: -86.595054 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -23.751 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: 433 Temperature: 0.964286 Total energy: -325.724008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.724008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.829998 (E_RNA) where: Base-Base interactions energy: -234.129 where: short stacking energy: -91.869 Base-Backbone interact. energy: -0.515 local terms energy: -91.186331 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -319.848836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.848836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.953842 (E_RNA) where: Base-Base interactions energy: -231.148 where: short stacking energy: -93.751 Base-Backbone interact. energy: -0.330 local terms energy: -88.476717 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -23.408 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: 5 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -299.507127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.507127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.996925 (E_RNA) where: Base-Base interactions energy: -206.928 where: short stacking energy: -81.111 Base-Backbone interact. energy: 0.493 local terms energy: -93.562577 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -18.823 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -308.246288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.246288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.424116 (E_RNA) where: Base-Base interactions energy: -226.148 where: short stacking energy: -83.569 Base-Backbone interact. energy: -0.289 local terms energy: -81.987010 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -17.789 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: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -236.639135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.639135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.935105 (E_RNA) where: Base-Base interactions energy: -170.998 where: short stacking energy: -65.947 Base-Backbone interact. energy: -1.798 local terms energy: -67.139214 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -8.688 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -286.167622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.167622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.468463 (E_RNA) where: Base-Base interactions energy: -199.827 where: short stacking energy: -76.815 Base-Backbone interact. energy: 1.184 local terms energy: -87.824821 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -17.159 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: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -232.498888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.498888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.509241 (E_RNA) where: Base-Base interactions energy: -163.428 where: short stacking energy: -60.825 Base-Backbone interact. energy: -1.033 local terms energy: -68.047694 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -333.163158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.163158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.307468 (E_RNA) where: Base-Base interactions energy: -232.872 where: short stacking energy: -94.805 Base-Backbone interact. energy: -0.964 local terms energy: -99.470801 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -20.293 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: 2 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -330.719187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.719187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.820616 (E_RNA) where: Base-Base interactions energy: -238.516 where: short stacking energy: -89.933 Base-Backbone interact. energy: 0.247 local terms energy: -92.552249 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -23.237 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: 434 Temperature: 1.028571 Total energy: -323.356799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.356799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.414922 (E_RNA) where: Base-Base interactions energy: -228.909 where: short stacking energy: -91.345 Base-Backbone interact. energy: -0.862 local terms energy: -93.643876 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -22.554 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: 5 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -305.470553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.470553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.597133 (E_RNA) where: Base-Base interactions energy: -222.534 where: short stacking energy: -88.750 Base-Backbone interact. energy: -0.388 local terms energy: -82.675730 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -25.218 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: 6 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -316.220420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.220420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.328840 (E_RNA) where: Base-Base interactions energy: -221.447 where: short stacking energy: -88.954 Base-Backbone interact. energy: -0.849 local terms energy: -94.033042 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -23.010 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: 3 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -264.601430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.601430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.321815 (E_RNA) where: Base-Base interactions energy: -191.587 where: short stacking energy: -70.583 Base-Backbone interact. energy: -1.072 local terms energy: -72.663062 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -266.226354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.226354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.399943 (E_RNA) where: Base-Base interactions energy: -188.758 where: short stacking energy: -74.285 Base-Backbone interact. energy: -0.635 local terms energy: -77.006853 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -16.124 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: 434 Temperature: 1.350000 Total energy: -272.824940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.824940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.456594 (E_RNA) where: Base-Base interactions energy: -201.484 where: short stacking energy: -71.805 Base-Backbone interact. energy: 1.345 local terms energy: -73.317411 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -337.313403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.313403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.323020 (E_RNA) where: Base-Base interactions energy: -240.457 where: short stacking energy: -96.040 Base-Backbone interact. energy: -0.287 local terms energy: -96.579165 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -24.147 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: 2 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -321.683986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.683986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.747277 (E_RNA) where: Base-Base interactions energy: -230.340 where: short stacking energy: -92.751 Base-Backbone interact. energy: -1.078 local terms energy: -90.329633 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -22.935 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: 435 Temperature: 1.028571 Total energy: -312.744465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.744465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.344370 (E_RNA) where: Base-Base interactions energy: -222.765 where: short stacking energy: -88.054 Base-Backbone interact. energy: -0.056 local terms energy: -90.522649 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -326.672794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.672794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.857532 (E_RNA) where: Base-Base interactions energy: -238.267 where: short stacking energy: -100.726 Base-Backbone interact. energy: -0.729 local terms energy: -87.861434 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -24.729 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: 5 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -305.803884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.803884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.897529 (E_RNA) where: Base-Base interactions energy: -216.741 where: short stacking energy: -84.961 Base-Backbone interact. energy: -0.811 local terms energy: -88.345449 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -22.515 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: 3 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -261.391276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.391276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.514419 (E_RNA) where: Base-Base interactions energy: -186.242 where: short stacking energy: -62.493 Base-Backbone interact. energy: -0.709 local terms energy: -74.563447 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -15.149 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: 435 Temperature: 1.285714 Total energy: -262.302015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.302015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.624492 (E_RNA) where: Base-Base interactions energy: -193.568 where: short stacking energy: -66.600 Base-Backbone interact. energy: 0.367 local terms energy: -69.423169 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -16.603 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: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -266.675350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.675350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.056257 (E_RNA) where: Base-Base interactions energy: -196.991 where: short stacking energy: -67.850 Base-Backbone interact. energy: 1.273 local terms energy: -71.338112 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -338.321460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.321460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.443055 (E_RNA) where: Base-Base interactions energy: -240.231 where: short stacking energy: -97.999 Base-Backbone interact. energy: 3.039 local terms energy: -101.251644 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -23.479 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: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -322.700331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.700331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.860753 (E_RNA) where: Base-Base interactions energy: -227.528 where: short stacking energy: -83.733 Base-Backbone interact. energy: -0.318 local terms energy: -95.014541 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -330.828228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.828228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.910319 (E_RNA) where: Base-Base interactions energy: -239.330 where: short stacking energy: -97.718 Base-Backbone interact. energy: -1.232 local terms energy: -90.349061 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -24.091 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: 436 Temperature: 1.092857 Total energy: -315.192187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.192187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.289614 (E_RNA) where: Base-Base interactions energy: -227.072 where: short stacking energy: -79.800 Base-Backbone interact. energy: -0.333 local terms energy: -87.884158 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -23.015 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: 436 Temperature: 1.157143 Total energy: -256.493426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.493426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.881115 (E_RNA) where: Base-Base interactions energy: -194.042 where: short stacking energy: -80.028 Base-Backbone interact. energy: -0.316 local terms energy: -62.522852 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -16.890 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: 5 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -298.859649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.859649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.965858 (E_RNA) where: Base-Base interactions energy: -210.180 where: short stacking energy: -83.777 Base-Backbone interact. energy: -1.187 local terms energy: -87.598864 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -278.317361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.317361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.370745 (E_RNA) where: Base-Base interactions energy: -206.845 where: short stacking energy: -78.043 Base-Backbone interact. energy: -0.151 local terms energy: -71.374398 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -17.569 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: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -264.499312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.499312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.706031 (E_RNA) where: Base-Base interactions energy: -195.498 where: short stacking energy: -73.539 Base-Backbone interact. energy: -0.919 local terms energy: -68.288762 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -8.142 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -15.521 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -346.680679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.680679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.680679 (E_RNA) where: Base-Base interactions energy: -245.004 where: short stacking energy: -97.879 Base-Backbone interact. energy: -0.887 local terms energy: -100.789658 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -327.088519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.088519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.569784 (E_RNA) where: Base-Base interactions energy: -228.884 where: short stacking energy: -98.905 Base-Backbone interact. energy: -0.718 local terms energy: -97.967423 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -25.120 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: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -310.954210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.954210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.113584 (E_RNA) where: Base-Base interactions energy: -222.586 where: short stacking energy: -89.857 Base-Backbone interact. energy: 0.757 local terms energy: -89.284511 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -21.707 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: 4 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -317.050798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.050798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.319725 (E_RNA) where: Base-Base interactions energy: -223.893 where: short stacking energy: -87.521 Base-Backbone interact. energy: -0.188 local terms energy: -93.238744 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -23.774 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: 3 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -271.222404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.222404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.482327 (E_RNA) where: Base-Base interactions energy: -196.493 where: short stacking energy: -73.711 Base-Backbone interact. energy: -0.859 local terms energy: -74.130095 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -300.901954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.901954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.938645 (E_RNA) where: Base-Base interactions energy: -217.638 where: short stacking energy: -83.986 Base-Backbone interact. energy: -0.586 local terms energy: -82.714785 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -22.835 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: 8 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -269.341444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.341444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.511839 (E_RNA) where: Base-Base interactions energy: -198.661 where: short stacking energy: -73.906 Base-Backbone interact. energy: 0.242 local terms energy: -71.092545 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -2.526 tors. eta vs tors. theta energy: -12.188 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: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -259.970879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.970879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.178080 (E_RNA) where: Base-Base interactions energy: -188.694 where: short stacking energy: -68.321 Base-Backbone interact. energy: 0.519 local terms energy: -72.003702 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -10.653 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -20.047 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: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -329.901009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.901009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.104706 (E_RNA) where: Base-Base interactions energy: -233.789 where: short stacking energy: -97.622 Base-Backbone interact. energy: -0.798 local terms energy: -95.517539 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -323.155381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.155381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.257062 (E_RNA) where: Base-Base interactions energy: -236.882 where: short stacking energy: -89.076 Base-Backbone interact. energy: 0.970 local terms energy: -87.344936 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -19.941 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: 4 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -316.161741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.161741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.161741 (E_RNA) where: Base-Base interactions energy: -228.351 where: short stacking energy: -77.248 Base-Backbone interact. energy: -0.378 local terms energy: -87.432747 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -319.855778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.855778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.014326 (E_RNA) where: Base-Base interactions energy: -223.182 where: short stacking energy: -93.398 Base-Backbone interact. energy: -1.515 local terms energy: -95.317008 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -21.543 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: 438 Temperature: 1.157143 Total energy: -305.088813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.088813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.232595 (E_RNA) where: Base-Base interactions energy: -207.443 where: short stacking energy: -75.132 Base-Backbone interact. energy: -0.615 local terms energy: -97.174197 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -267.074674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.074674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.378297 (E_RNA) where: Base-Base interactions energy: -187.205 where: short stacking energy: -65.360 Base-Backbone interact. energy: -0.537 local terms energy: -79.635901 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -271.229536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.229536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.397498 (E_RNA) where: Base-Base interactions energy: -197.530 where: short stacking energy: -72.107 Base-Backbone interact. energy: 2.387 local terms energy: -76.254764 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -9.539 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -23.627 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: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -249.244002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.244002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.444779 (E_RNA) where: Base-Base interactions energy: -174.180 where: short stacking energy: -63.096 Base-Backbone interact. energy: -0.501 local terms energy: -74.764622 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -14.434 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: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -341.999948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.999948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.115940 (E_RNA) where: Base-Base interactions energy: -241.736 where: short stacking energy: -105.402 Base-Backbone interact. energy: -1.510 local terms energy: -98.870163 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -25.588 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: 4 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -329.265770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.265770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.296808 (E_RNA) where: Base-Base interactions energy: -243.100 where: short stacking energy: -89.259 Base-Backbone interact. energy: -0.235 local terms energy: -85.961487 where: bonds (distance) C4'-P energy: -9.118 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -24.194 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: 1 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -309.037789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.037789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.143706 (E_RNA) where: Base-Base interactions energy: -228.779 where: short stacking energy: -86.881 Base-Backbone interact. energy: -0.513 local terms energy: -79.851578 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -18.825 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: 2 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -319.588163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.588163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.813028 (E_RNA) where: Base-Base interactions energy: -231.460 where: short stacking energy: -95.667 Base-Backbone interact. energy: -0.825 local terms energy: -87.527818 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -20.546 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: 5 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -308.789912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.789912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.868752 (E_RNA) where: Base-Base interactions energy: -217.840 where: short stacking energy: -80.548 Base-Backbone interact. energy: -0.709 local terms energy: -90.319412 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -21.124 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: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -296.566475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.566475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.760936 (E_RNA) where: Base-Base interactions energy: -213.026 where: short stacking energy: -84.130 Base-Backbone interact. energy: -0.853 local terms energy: -82.881659 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -22.957 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: 3 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -267.276111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.276111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.375455 (E_RNA) where: Base-Base interactions energy: -193.501 where: short stacking energy: -69.383 Base-Backbone interact. energy: -0.629 local terms energy: -73.245098 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -260.067503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.067503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.097223 (E_RNA) where: Base-Base interactions energy: -187.932 where: short stacking energy: -74.175 Base-Backbone interact. energy: -0.263 local terms energy: -71.902465 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -331.560030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.560030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.646492 (E_RNA) where: Base-Base interactions energy: -239.069 where: short stacking energy: -98.256 Base-Backbone interact. energy: -0.528 local terms energy: -92.050284 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -25.944 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: 4 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -321.878510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.878510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.989830 (E_RNA) where: Base-Base interactions energy: -232.923 where: short stacking energy: -95.383 Base-Backbone interact. energy: -0.047 local terms energy: -89.019340 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -23.790 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: 2 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -320.446082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.446082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.517311 (E_RNA) where: Base-Base interactions energy: -221.158 where: short stacking energy: -94.309 Base-Backbone interact. energy: -0.622 local terms energy: -98.737301 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -28.255 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: 440 Temperature: 1.092857 Total energy: -312.249866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.249866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.282048 (E_RNA) where: Base-Base interactions energy: -224.560 where: short stacking energy: -85.776 Base-Backbone interact. energy: -0.217 local terms energy: -87.505098 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -19.760 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: 8 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -305.335425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.335425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.666239 (E_RNA) where: Base-Base interactions energy: -225.293 where: short stacking energy: -82.154 Base-Backbone interact. energy: 0.609 local terms energy: -80.981607 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -10.319 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -24.305 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: 5 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -284.837733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.837733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.032618 (E_RNA) where: Base-Base interactions energy: -208.357 where: short stacking energy: -82.732 Base-Backbone interact. energy: -0.272 local terms energy: -76.404167 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -264.841923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.841923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.914571 (E_RNA) where: Base-Base interactions energy: -181.999 where: short stacking energy: -68.962 Base-Backbone interact. energy: -0.743 local terms energy: -82.172561 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -19.194 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: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -272.032419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.032419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.071232 (E_RNA) where: Base-Base interactions energy: -199.355 where: short stacking energy: -73.878 Base-Backbone interact. energy: -0.361 local terms energy: -72.354701 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -12.562 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -337.993647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.993647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.053921 (E_RNA) where: Base-Base interactions energy: -243.237 where: short stacking energy: -98.243 Base-Backbone interact. energy: 5.025 local terms energy: -99.842386 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -325.944386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.944386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.183312 (E_RNA) where: Base-Base interactions energy: -227.596 where: short stacking energy: -94.729 Base-Backbone interact. energy: -0.468 local terms energy: -98.119877 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -27.974 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: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -312.599322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.599322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.767375 (E_RNA) where: Base-Base interactions energy: -227.375 where: short stacking energy: -87.972 Base-Backbone interact. energy: -0.350 local terms energy: -85.042268 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -18.755 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: 1 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -309.903631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.903631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.123125 (E_RNA) where: Base-Base interactions energy: -223.186 where: short stacking energy: -87.569 Base-Backbone interact. energy: 0.850 local terms energy: -87.787412 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -19.323 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: 441 Temperature: 1.157143 Total energy: -301.479830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.479830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.581753 (E_RNA) where: Base-Base interactions energy: -215.721 where: short stacking energy: -81.627 Base-Backbone interact. energy: -0.735 local terms energy: -85.125993 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -19.484 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: 5 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -294.235946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.235946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.278228 (E_RNA) where: Base-Base interactions energy: -212.134 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.662 local terms energy: -81.482147 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -253.538387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.538387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.040027 (E_RNA) where: Base-Base interactions energy: -180.159 where: short stacking energy: -69.684 Base-Backbone interact. energy: -0.966 local terms energy: -72.914668 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -12.944 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: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -267.355531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.355531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.570109 (E_RNA) where: Base-Base interactions energy: -195.392 where: short stacking energy: -70.400 Base-Backbone interact. energy: -0.257 local terms energy: -71.921281 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -18.623 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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -339.910158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.910158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.056369 (E_RNA) where: Base-Base interactions energy: -245.985 where: short stacking energy: -94.295 Base-Backbone interact. energy: -0.083 local terms energy: -93.988591 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -330.351652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.351652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.481948 (E_RNA) where: Base-Base interactions energy: -234.623 where: short stacking energy: -96.378 Base-Backbone interact. energy: -0.797 local terms energy: -95.062474 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -25.379 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: 442 Temperature: 1.028571 Total energy: -323.952555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.952555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.971245 (E_RNA) where: Base-Base interactions energy: -227.236 where: short stacking energy: -81.598 Base-Backbone interact. energy: -0.161 local terms energy: -96.573564 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -315.980855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.980855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.981536 (E_RNA) where: Base-Base interactions energy: -232.624 where: short stacking energy: -87.182 Base-Backbone interact. energy: -0.317 local terms energy: -83.040250 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -294.850209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.850209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.850209 (E_RNA) where: Base-Base interactions energy: -208.766 where: short stacking energy: -81.565 Base-Backbone interact. energy: -0.750 local terms energy: -85.333436 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -293.942082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.942082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.216117 (E_RNA) where: Base-Base interactions energy: -206.736 where: short stacking energy: -88.778 Base-Backbone interact. energy: -1.437 local terms energy: -86.042968 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -23.441 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: 3 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -279.935079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.935079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.385942 (E_RNA) where: Base-Base interactions energy: -206.006 where: short stacking energy: -83.919 Base-Backbone interact. energy: -0.634 local terms energy: -73.745789 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -9.692 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -261.845680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.845680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.026809 (E_RNA) where: Base-Base interactions energy: -187.783 where: short stacking energy: -65.201 Base-Backbone interact. energy: -1.298 local terms energy: -72.945809 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -16.180 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: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -337.126022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.126022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.411703 (E_RNA) where: Base-Base interactions energy: -243.412 where: short stacking energy: -92.441 Base-Backbone interact. energy: -0.923 local terms energy: -93.077583 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -330.201449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.201449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.242580 (E_RNA) where: Base-Base interactions energy: -233.366 where: short stacking energy: -88.006 Base-Backbone interact. energy: 1.462 local terms energy: -98.338427 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -22.076 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: 443 Temperature: 1.028571 Total energy: -330.046242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.046242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.307091 (E_RNA) where: Base-Base interactions energy: -236.201 where: short stacking energy: -95.014 Base-Backbone interact. energy: -0.715 local terms energy: -93.391067 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -304.632887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.632887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.679594 (E_RNA) where: Base-Base interactions energy: -219.991 where: short stacking energy: -84.562 Base-Backbone interact. energy: -1.055 local terms energy: -83.633678 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -21.793 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: 4 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -318.162131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.162131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.359907 (E_RNA) where: Base-Base interactions energy: -223.962 where: short stacking energy: -79.225 Base-Backbone interact. energy: 0.473 local terms energy: -94.870256 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -21.813 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: 8 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -292.974381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.974381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.234895 (E_RNA) where: Base-Base interactions energy: -201.455 where: short stacking energy: -82.974 Base-Backbone interact. energy: 1.700 local terms energy: -93.479698 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -19.490 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: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -286.144717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.144717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.197585 (E_RNA) where: Base-Base interactions energy: -201.067 where: short stacking energy: -74.666 Base-Backbone interact. energy: -1.546 local terms energy: -83.583981 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -21.971 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: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -257.921259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.921259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.181204 (E_RNA) where: Base-Base interactions energy: -173.460 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.991 local terms energy: -83.730085 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -336.967951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.967951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.198789 (E_RNA) where: Base-Base interactions energy: -238.370 where: short stacking energy: -91.665 Base-Backbone interact. energy: -0.742 local terms energy: -98.086354 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -23.713 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: 1 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -326.764646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.764646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.941307 (E_RNA) where: Base-Base interactions energy: -235.234 where: short stacking energy: -93.240 Base-Backbone interact. energy: -0.215 local terms energy: -91.491911 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -23.444 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: 2 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -327.415167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.415167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.556920 (E_RNA) where: Base-Base interactions energy: -234.827 where: short stacking energy: -97.494 Base-Backbone interact. energy: -0.755 local terms energy: -91.975232 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -25.544 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: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -301.630205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.630205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.779119 (E_RNA) where: Base-Base interactions energy: -214.311 where: short stacking energy: -76.431 Base-Backbone interact. energy: -0.647 local terms energy: -86.820554 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -19.374 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: 8 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -297.392163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.392163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.643547 (E_RNA) where: Base-Base interactions energy: -209.263 where: short stacking energy: -82.763 Base-Backbone interact. energy: -0.679 local terms energy: -87.701961 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -312.138804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.138804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.525622 (E_RNA) where: Base-Base interactions energy: -220.907 where: short stacking energy: -85.764 Base-Backbone interact. energy: -0.577 local terms energy: -91.041094 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -22.195 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: 444 Temperature: 1.285714 Total energy: -272.005650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.005650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.099736 (E_RNA) where: Base-Base interactions energy: -195.718 where: short stacking energy: -71.619 Base-Backbone interact. energy: -0.292 local terms energy: -76.089869 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -15.036 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: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -271.643304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.643304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.769439 (E_RNA) where: Base-Base interactions energy: -194.626 where: short stacking energy: -74.595 Base-Backbone interact. energy: -1.181 local terms energy: -75.962257 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -347.186936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.186936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.293253 (E_RNA) where: Base-Base interactions energy: -248.945 where: short stacking energy: -93.820 Base-Backbone interact. energy: 0.064 local terms energy: -98.411932 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -22.609 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: 2 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -335.959515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.959515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.000956 (E_RNA) where: Base-Base interactions energy: -238.912 where: short stacking energy: -94.453 Base-Backbone interact. energy: -0.541 local terms energy: -96.548714 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -24.873 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: 445 Temperature: 1.028571 Total energy: -329.702089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.702089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.851078 (E_RNA) where: Base-Base interactions energy: -228.804 where: short stacking energy: -87.592 Base-Backbone interact. energy: -1.221 local terms energy: -99.826357 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -297.693116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.693116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.907185 (E_RNA) where: Base-Base interactions energy: -207.261 where: short stacking energy: -79.371 Base-Backbone interact. energy: -0.757 local terms energy: -89.889122 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -20.337 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: 445 Temperature: 1.157143 Total energy: -301.679283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.679283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.913613 (E_RNA) where: Base-Base interactions energy: -210.117 where: short stacking energy: -79.108 Base-Backbone interact. energy: -0.650 local terms energy: -91.146411 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -20.704 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: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -290.142383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.142383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.239440 (E_RNA) where: Base-Base interactions energy: -210.464 where: short stacking energy: -82.810 Base-Backbone interact. energy: -0.097 local terms energy: -79.678367 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -18.086 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: 4 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -298.280295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.280295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.635950 (E_RNA) where: Base-Base interactions energy: -217.620 where: short stacking energy: -88.704 Base-Backbone interact. energy: -0.201 local terms energy: -80.815117 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -20.996 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: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -273.288948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.288948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.670414 (E_RNA) where: Base-Base interactions energy: -191.651 where: short stacking energy: -73.938 Base-Backbone interact. energy: -1.530 local terms energy: -80.489589 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -16.149 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: 446 Temperature: 0.900000 Total energy: -341.873642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.873642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.988866 (E_RNA) where: Base-Base interactions energy: -242.627 where: short stacking energy: -96.903 Base-Backbone interact. energy: -0.333 local terms energy: -99.028533 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -333.561550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.561550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.672898 (E_RNA) where: Base-Base interactions energy: -248.737 where: short stacking energy: -101.165 Base-Backbone interact. energy: -0.580 local terms energy: -84.356163 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -23.825 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: 8 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -296.858032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.858032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.999722 (E_RNA) where: Base-Base interactions energy: -208.590 where: short stacking energy: -76.060 Base-Backbone interact. energy: -0.626 local terms energy: -87.783953 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -18.678 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: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -307.159993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.159993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.208659 (E_RNA) where: Base-Base interactions energy: -219.605 where: short stacking energy: -77.835 Base-Backbone interact. energy: -0.188 local terms energy: -87.415364 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -271.401644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.401644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.583994 (E_RNA) where: Base-Base interactions energy: -193.478 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.933 local terms energy: -77.173593 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -15.936 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: 446 Temperature: 1.221429 Total energy: -274.553778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.553778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.718871 (E_RNA) where: Base-Base interactions energy: -204.944 where: short stacking energy: -72.949 Base-Backbone interact. energy: -0.734 local terms energy: -69.040796 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -286.182480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.182480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.222648 (E_RNA) where: Base-Base interactions energy: -213.375 where: short stacking energy: -83.551 Base-Backbone interact. energy: 0.855 local terms energy: -73.702703 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -3.099 tors. eta vs tors. theta energy: -22.220 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: 446 Temperature: 1.350000 Total energy: -300.930152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.930152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.126346 (E_RNA) where: Base-Base interactions energy: -219.352 where: short stacking energy: -78.731 Base-Backbone interact. energy: -0.508 local terms energy: -81.266473 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -9.644 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -21.275 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: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -344.860663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.860663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.860663 (E_RNA) where: Base-Base interactions energy: -252.670 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.334 local terms energy: -91.856454 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -322.262710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.262710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.478708 (E_RNA) where: Base-Base interactions energy: -230.564 where: short stacking energy: -84.034 Base-Backbone interact. energy: -1.463 local terms energy: -90.451745 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -23.170 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: 8 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -304.021552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.021552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.114575 (E_RNA) where: Base-Base interactions energy: -214.287 where: short stacking energy: -89.711 Base-Backbone interact. energy: -0.835 local terms energy: -88.992860 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -281.944669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.944669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.177839 (E_RNA) where: Base-Base interactions energy: -199.824 where: short stacking energy: -79.520 Base-Backbone interact. energy: -0.808 local terms energy: -81.545639 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -16.407 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: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -305.088526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.088526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.089561 (E_RNA) where: Base-Base interactions energy: -219.086 where: short stacking energy: -80.383 Base-Backbone interact. energy: 0.026 local terms energy: -86.029118 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -18.305 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: 3 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -280.472504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.472504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.486464 (E_RNA) where: Base-Base interactions energy: -208.624 where: short stacking energy: -78.548 Base-Backbone interact. energy: -0.282 local terms energy: -71.580399 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -12.402 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: 7 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -294.945022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.945022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.278194 (E_RNA) where: Base-Base interactions energy: -216.545 where: short stacking energy: -79.162 Base-Backbone interact. energy: 0.802 local terms energy: -79.534567 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -253.667944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.667944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.095505 (E_RNA) where: Base-Base interactions energy: -187.231 where: short stacking energy: -73.951 Base-Backbone interact. energy: -0.192 local terms energy: -66.671912 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -8.567 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -15.228 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -339.343340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.343340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.348825 (E_RNA) where: Base-Base interactions energy: -249.379 where: short stacking energy: -96.147 Base-Backbone interact. energy: -0.219 local terms energy: -89.751186 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -22.999 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: 448 Temperature: 0.964286 Total energy: -319.235600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.235600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.351669 (E_RNA) where: Base-Base interactions energy: -224.745 where: short stacking energy: -88.636 Base-Backbone interact. energy: -1.047 local terms energy: -93.559876 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -21.032 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: 5 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -298.353147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.353147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.520398 (E_RNA) where: Base-Base interactions energy: -215.491 where: short stacking energy: -83.220 Base-Backbone interact. energy: -1.195 local terms energy: -81.834785 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -16.495 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: 8 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -292.096145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.096145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.227143 (E_RNA) where: Base-Base interactions energy: -218.181 where: short stacking energy: -79.464 Base-Backbone interact. energy: -0.770 local terms energy: -73.275945 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -20.999 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: 1 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -298.504524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.504524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.547119 (E_RNA) where: Base-Base interactions energy: -217.947 where: short stacking energy: -85.044 Base-Backbone interact. energy: -0.804 local terms energy: -79.795822 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -16.875 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: 3 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -280.460671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.460671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.712900 (E_RNA) where: Base-Base interactions energy: -203.638 where: short stacking energy: -80.946 Base-Backbone interact. energy: -0.646 local terms energy: -76.428997 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -287.709433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.709433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.884175 (E_RNA) where: Base-Base interactions energy: -196.281 where: short stacking energy: -72.744 Base-Backbone interact. energy: -0.732 local terms energy: -90.871207 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -257.286959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.286959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.532568 (E_RNA) where: Base-Base interactions energy: -190.560 where: short stacking energy: -74.431 Base-Backbone interact. energy: -1.778 local terms energy: -65.194262 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -9.125 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -342.841120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.841120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.877343 (E_RNA) where: Base-Base interactions energy: -247.936 where: short stacking energy: -94.585 Base-Backbone interact. energy: -0.688 local terms energy: -94.253563 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -24.802 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: 5 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -308.197128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.197128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.218758 (E_RNA) where: Base-Base interactions energy: -214.642 where: short stacking energy: -79.984 Base-Backbone interact. energy: 0.684 local terms energy: -94.260913 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -17.598 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: 2 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -318.038080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.038080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.185203 (E_RNA) where: Base-Base interactions energy: -231.365 where: short stacking energy: -92.778 Base-Backbone interact. energy: 2.973 local terms energy: -89.792844 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -24.413 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: 1 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -302.548657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.548657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.611434 (E_RNA) where: Base-Base interactions energy: -214.792 where: short stacking energy: -81.183 Base-Backbone interact. energy: -0.835 local terms energy: -86.984307 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -16.859 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: 449 Temperature: 1.157143 Total energy: -300.976553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.976553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.264165 (E_RNA) where: Base-Base interactions energy: -210.289 where: short stacking energy: -83.312 Base-Backbone interact. energy: -1.226 local terms energy: -89.749233 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -318.122260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.122260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.303681 (E_RNA) where: Base-Base interactions energy: -220.906 where: short stacking energy: -95.659 Base-Backbone interact. energy: -0.685 local terms energy: -96.713001 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -25.724 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: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -264.141163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.141163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.270208 (E_RNA) where: Base-Base interactions energy: -195.187 where: short stacking energy: -74.322 Base-Backbone interact. energy: -0.234 local terms energy: -68.849973 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -1.101 tors. eta vs tors. theta energy: -18.689 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: 449 Temperature: 1.350000 Total energy: -266.623394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.623394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.179305 (E_RNA) where: Base-Base interactions energy: -199.886 where: short stacking energy: -81.400 Base-Backbone interact. energy: -0.800 local terms energy: -66.492510 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.556 (S_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: 450 Temperature: 0.900000 Total energy: -332.595577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.595577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.619793 (E_RNA) where: Base-Base interactions energy: -245.763 where: short stacking energy: -93.823 Base-Backbone interact. energy: 0.224 local terms energy: -87.080369 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -22.632 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: 450 Temperature: 0.964286 Total energy: -296.061053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.061053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.161729 (E_RNA) where: Base-Base interactions energy: -210.978 where: short stacking energy: -75.147 Base-Backbone interact. energy: -0.665 local terms energy: -84.518200 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -16.606 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: 2 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -326.161378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.161378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.458416 (E_RNA) where: Base-Base interactions energy: -231.006 where: short stacking energy: -88.427 Base-Backbone interact. energy: -0.887 local terms energy: -94.565358 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -26.348 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: 1 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -299.194540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.194540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.334019 (E_RNA) where: Base-Base interactions energy: -217.194 where: short stacking energy: -85.028 Base-Backbone interact. energy: -0.282 local terms energy: -81.858254 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -18.163 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: 8 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -299.554216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.554216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.576724 (E_RNA) where: Base-Base interactions energy: -220.967 where: short stacking energy: -83.981 Base-Backbone interact. energy: -0.639 local terms energy: -77.970027 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: 1.085 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -292.463984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.463984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.699670 (E_RNA) where: Base-Base interactions energy: -205.370 where: short stacking energy: -80.523 Base-Backbone interact. energy: -0.750 local terms energy: -86.580372 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -25.664 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: 4 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -280.698392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.698392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.799271 (E_RNA) where: Base-Base interactions energy: -190.330 where: short stacking energy: -68.667 Base-Backbone interact. energy: -0.553 local terms energy: -89.916615 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -18.762 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: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -270.107225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.107225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.274040 (E_RNA) where: Base-Base interactions energy: -199.518 where: short stacking energy: -74.635 Base-Backbone interact. energy: -0.595 local terms energy: -70.161074 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -19.517 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: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -334.081151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.081151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.117888 (E_RNA) where: Base-Base interactions energy: -251.039 where: short stacking energy: -92.974 Base-Backbone interact. energy: 0.959 local terms energy: -84.038450 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -22.275 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: 451 Temperature: 0.964286 Total energy: -331.446063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.446063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.460021 (E_RNA) where: Base-Base interactions energy: -235.108 where: short stacking energy: -99.530 Base-Backbone interact. energy: -0.731 local terms energy: -95.621425 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -24.706 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: 5 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -296.625484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.625484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.944723 (E_RNA) where: Base-Base interactions energy: -214.027 where: short stacking energy: -86.510 Base-Backbone interact. energy: -0.617 local terms energy: -82.300344 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -301.082161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.082161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.082161 (E_RNA) where: Base-Base interactions energy: -220.400 where: short stacking energy: -88.438 Base-Backbone interact. energy: 0.839 local terms energy: -81.521383 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -293.819878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.819878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.894848 (E_RNA) where: Base-Base interactions energy: -213.142 where: short stacking energy: -77.446 Base-Backbone interact. energy: -0.704 local terms energy: -80.048547 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -21.680 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: 4 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -278.129802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.129802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.286737 (E_RNA) where: Base-Base interactions energy: -196.062 where: short stacking energy: -74.049 Base-Backbone interact. energy: -0.528 local terms energy: -81.696726 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -15.026 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: 7 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -281.620618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.620618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.769644 (E_RNA) where: Base-Base interactions energy: -207.910 where: short stacking energy: -77.504 Base-Backbone interact. energy: -0.601 local terms energy: -73.258567 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -17.565 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: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -275.811666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.811666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.965273 (E_RNA) where: Base-Base interactions energy: -201.129 where: short stacking energy: -80.235 Base-Backbone interact. energy: 0.868 local terms energy: -75.703968 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -338.050893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.050893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.112799 (E_RNA) where: Base-Base interactions energy: -240.983 where: short stacking energy: -100.550 Base-Backbone interact. energy: -0.170 local terms energy: -96.959433 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -26.956 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: 452 Temperature: 0.964286 Total energy: -333.456291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.456291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.535103 (E_RNA) where: Base-Base interactions energy: -244.551 where: short stacking energy: -94.903 Base-Backbone interact. energy: -0.188 local terms energy: -88.796254 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -23.156 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: 5 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -300.224064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.224064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.315935 (E_RNA) where: Base-Base interactions energy: -209.498 where: short stacking energy: -80.807 Base-Backbone interact. energy: -0.340 local terms energy: -90.478670 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -20.415 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: 452 Temperature: 1.092857 Total energy: -285.447782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.447782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.482045 (E_RNA) where: Base-Base interactions energy: -196.792 where: short stacking energy: -74.214 Base-Backbone interact. energy: -0.550 local terms energy: -88.140324 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -17.458 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: 452 Temperature: 1.157143 Total energy: -299.643521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.643521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.898471 (E_RNA) where: Base-Base interactions energy: -209.540 where: short stacking energy: -79.293 Base-Backbone interact. energy: -0.938 local terms energy: -89.420354 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -268.105749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.105749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.195816 (E_RNA) where: Base-Base interactions energy: -187.575 where: short stacking energy: -69.523 Base-Backbone interact. energy: -0.969 local terms energy: -79.652097 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -13.428 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: 7 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -287.446875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.446875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.590999 (E_RNA) where: Base-Base interactions energy: -208.332 where: short stacking energy: -84.965 Base-Backbone interact. energy: -0.713 local terms energy: -78.546343 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -23.087 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: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -252.577236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.577236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.999864 (E_RNA) where: Base-Base interactions energy: -194.036 where: short stacking energy: -79.740 Base-Backbone interact. energy: -2.146 local terms energy: -56.817409 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -3.206 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -330.131704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.131704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.181577 (E_RNA) where: Base-Base interactions energy: -226.327 where: short stacking energy: -93.004 Base-Backbone interact. energy: -0.486 local terms energy: -103.368482 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -27.254 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: 6 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -342.869209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.869209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.896506 (E_RNA) where: Base-Base interactions energy: -244.427 where: short stacking energy: -95.176 Base-Backbone interact. energy: -0.700 local terms energy: -97.768877 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -24.190 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: 5 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -315.265803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.265803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.463816 (E_RNA) where: Base-Base interactions energy: -228.037 where: short stacking energy: -84.232 Base-Backbone interact. energy: -1.060 local terms energy: -86.366847 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -18.617 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: 8 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -313.643771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.643771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.698296 (E_RNA) where: Base-Base interactions energy: -229.582 where: short stacking energy: -85.178 Base-Backbone interact. energy: 3.011 local terms energy: -87.127955 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -16.445 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: 1 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -297.334432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.334432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.450673 (E_RNA) where: Base-Base interactions energy: -209.129 where: short stacking energy: -77.963 Base-Backbone interact. energy: -0.644 local terms energy: -87.677011 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -18.898 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: 7 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -296.004554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.004554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.187947 (E_RNA) where: Base-Base interactions energy: -206.741 where: short stacking energy: -73.765 Base-Backbone interact. energy: -0.932 local terms energy: -88.514508 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -20.587 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: 4 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -259.768676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.768676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.172467 (E_RNA) where: Base-Base interactions energy: -190.915 where: short stacking energy: -76.677 Base-Backbone interact. energy: -0.825 local terms energy: -68.432104 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -16.924 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: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -275.290850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.290850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.817368 (E_RNA) where: Base-Base interactions energy: -195.894 where: short stacking energy: -76.048 Base-Backbone interact. energy: -0.251 local terms energy: -79.672399 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -344.244181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.244181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.378990 (E_RNA) where: Base-Base interactions energy: -246.090 where: short stacking energy: -96.307 Base-Backbone interact. energy: 0.011 local terms energy: -98.299774 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -335.324298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.324298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.489318 (E_RNA) where: Base-Base interactions energy: -242.209 where: short stacking energy: -93.683 Base-Backbone interact. energy: -0.404 local terms energy: -92.876344 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -23.835 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: 454 Temperature: 1.028571 Total energy: -312.596345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.596345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.673137 (E_RNA) where: Base-Base interactions energy: -221.314 where: short stacking energy: -72.179 Base-Backbone interact. energy: -0.487 local terms energy: -90.872566 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -300.395447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.395447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.731849 (E_RNA) where: Base-Base interactions energy: -224.446 where: short stacking energy: -79.520 Base-Backbone interact. energy: -0.650 local terms energy: -75.636074 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -12.975 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: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -291.847024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.847024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.951738 (E_RNA) where: Base-Base interactions energy: -212.460 where: short stacking energy: -80.767 Base-Backbone interact. energy: -0.685 local terms energy: -78.806623 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -16.788 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: 7 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -296.325421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.325421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.476858 (E_RNA) where: Base-Base interactions energy: -217.492 where: short stacking energy: -87.192 Base-Backbone interact. energy: -0.128 local terms energy: -78.857760 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -22.399 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: 3 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -268.238095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.238095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.266096 (E_RNA) where: Base-Base interactions energy: -194.020 where: short stacking energy: -72.354 Base-Backbone interact. energy: 0.921 local terms energy: -75.166865 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -17.658 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: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -250.149079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.149079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.566251 (E_RNA) where: Base-Base interactions energy: -184.434 where: short stacking energy: -65.593 Base-Backbone interact. energy: -0.527 local terms energy: -65.606002 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -11.113 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: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -338.257800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.257800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.360841 (E_RNA) where: Base-Base interactions energy: -251.143 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.878 local terms energy: -86.339234 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -22.712 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: 455 Temperature: 0.964286 Total energy: -321.204037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.204037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.229437 (E_RNA) where: Base-Base interactions energy: -231.523 where: short stacking energy: -86.510 Base-Backbone interact. energy: -0.719 local terms energy: -88.987144 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -20.563 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: 2 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -305.630396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.630396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.470029 (E_RNA) where: Base-Base interactions energy: -213.465 where: short stacking energy: -85.974 Base-Backbone interact. energy: 2.496 local terms energy: -95.501465 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -19.108 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: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -291.124164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.124164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.523780 (E_RNA) where: Base-Base interactions energy: -207.485 where: short stacking energy: -77.911 Base-Backbone interact. energy: 0.970 local terms energy: -85.009341 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -17.567 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: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -295.404489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.404489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.646619 (E_RNA) where: Base-Base interactions energy: -216.296 where: short stacking energy: -78.170 Base-Backbone interact. energy: 0.330 local terms energy: -79.681156 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -287.868474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.868474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.888909 (E_RNA) where: Base-Base interactions energy: -213.184 where: short stacking energy: -79.269 Base-Backbone interact. energy: -0.345 local terms energy: -74.359729 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -19.616 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: 3 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -266.967032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.967032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.195997 (E_RNA) where: Base-Base interactions energy: -193.118 where: short stacking energy: -68.746 Base-Backbone interact. energy: -1.057 local terms energy: -73.021020 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -13.523 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: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -259.463602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.463602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.755967 (E_RNA) where: Base-Base interactions energy: -189.464 where: short stacking energy: -78.465 Base-Backbone interact. energy: -0.404 local terms energy: -69.887916 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -12.723 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: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -336.700742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.700742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.839074 (E_RNA) where: Base-Base interactions energy: -246.973 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.489 local terms energy: -89.378009 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -327.589771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.589771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.589771 (E_RNA) where: Base-Base interactions energy: -236.959 where: short stacking energy: -98.551 Base-Backbone interact. energy: 1.173 local terms energy: -91.803946 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -309.472995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.472995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.582667 (E_RNA) where: Base-Base interactions energy: -221.318 where: short stacking energy: -87.462 Base-Backbone interact. energy: 0.660 local terms energy: -88.925045 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -23.912 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: 456 Temperature: 1.092857 Total energy: -299.596225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.596225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.659787 (E_RNA) where: Base-Base interactions energy: -218.510 where: short stacking energy: -75.679 Base-Backbone interact. energy: 0.040 local terms energy: -81.189873 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -11.406 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: 456 Temperature: 1.157143 Total energy: -303.208125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.208125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.246892 (E_RNA) where: Base-Base interactions energy: -217.913 where: short stacking energy: -82.288 Base-Backbone interact. energy: 0.095 local terms energy: -85.429142 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -18.617 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: 1 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -295.344828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.344828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.569249 (E_RNA) where: Base-Base interactions energy: -215.324 where: short stacking energy: -77.787 Base-Backbone interact. energy: -0.920 local terms energy: -79.325431 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -262.837478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.837478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.983132 (E_RNA) where: Base-Base interactions energy: -189.630 where: short stacking energy: -70.850 Base-Backbone interact. energy: -0.126 local terms energy: -73.227271 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -276.849136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.849136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.957680 (E_RNA) where: Base-Base interactions energy: -201.769 where: short stacking energy: -76.778 Base-Backbone interact. energy: -0.228 local terms energy: -74.960589 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -8.429 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -18.772 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: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -354.899899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.899899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.987529 (E_RNA) where: Base-Base interactions energy: -262.019 where: short stacking energy: -99.238 Base-Backbone interact. energy: -0.368 local terms energy: -92.600756 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -318.882275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.882275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.158511 (E_RNA) where: Base-Base interactions energy: -228.867 where: short stacking energy: -81.722 Base-Backbone interact. energy: -1.116 local terms energy: -89.175608 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -18.083 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: 8 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -319.296249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.296249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.338058 (E_RNA) where: Base-Base interactions energy: -228.187 where: short stacking energy: -96.640 Base-Backbone interact. energy: -0.133 local terms energy: -91.017504 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -23.857 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: 7 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -301.128816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.128816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.325829 (E_RNA) where: Base-Base interactions energy: -210.471 where: short stacking energy: -82.222 Base-Backbone interact. energy: -0.059 local terms energy: -90.796374 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -22.547 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: 5 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -294.790134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.790134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.893859 (E_RNA) where: Base-Base interactions energy: -217.859 where: short stacking energy: -80.675 Base-Backbone interact. energy: -0.196 local terms energy: -76.838901 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -16.305 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: 1 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -300.410954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.410954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.740909 (E_RNA) where: Base-Base interactions energy: -215.648 where: short stacking energy: -86.842 Base-Backbone interact. energy: -0.152 local terms energy: -84.941370 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -271.323260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.323260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.435877 (E_RNA) where: Base-Base interactions energy: -200.405 where: short stacking energy: -78.119 Base-Backbone interact. energy: -0.261 local terms energy: -70.769715 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -13.147 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -278.395693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.395693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.441802 (E_RNA) where: Base-Base interactions energy: -197.884 where: short stacking energy: -80.158 Base-Backbone interact. energy: -0.265 local terms energy: -80.293611 where: bonds (distance) C4'-P energy: -9.294 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -20.740 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: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -342.656207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.656207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.757058 (E_RNA) where: Base-Base interactions energy: -250.416 where: short stacking energy: -97.518 Base-Backbone interact. energy: -0.500 local terms energy: -91.840984 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -331.564178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.564178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.840875 (E_RNA) where: Base-Base interactions energy: -231.469 where: short stacking energy: -93.825 Base-Backbone interact. energy: 0.270 local terms energy: -100.641889 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -300.140584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.140584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.169536 (E_RNA) where: Base-Base interactions energy: -221.612 where: short stacking energy: -88.215 Base-Backbone interact. energy: -0.690 local terms energy: -77.867555 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -19.115 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: 8 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -333.929857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.929857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.040452 (E_RNA) where: Base-Base interactions energy: -239.368 where: short stacking energy: -92.721 Base-Backbone interact. energy: 0.519 local terms energy: -95.191162 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -22.213 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: 1 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -304.033612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.033612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.102572 (E_RNA) where: Base-Base interactions energy: -219.150 where: short stacking energy: -88.346 Base-Backbone interact. energy: -0.316 local terms energy: -84.636768 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -19.364 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: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -298.978864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.978864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.083668 (E_RNA) where: Base-Base interactions energy: -211.257 where: short stacking energy: -78.449 Base-Backbone interact. energy: -0.227 local terms energy: -87.599517 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -17.997 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: 458 Temperature: 1.285714 Total energy: -280.106824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.106824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.271239 (E_RNA) where: Base-Base interactions energy: -192.940 where: short stacking energy: -73.455 Base-Backbone interact. energy: -1.040 local terms energy: -86.290854 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -254.124815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.124815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.408480 (E_RNA) where: Base-Base interactions energy: -170.941 where: short stacking energy: -63.708 Base-Backbone interact. energy: -0.203 local terms energy: -83.263587 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -337.571673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.571673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.591816 (E_RNA) where: Base-Base interactions energy: -244.577 where: short stacking energy: -97.719 Base-Backbone interact. energy: -1.176 local terms energy: -91.838862 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -24.302 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: 2 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -329.096298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.096298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.336770 (E_RNA) where: Base-Base interactions energy: -227.126 where: short stacking energy: -93.609 Base-Backbone interact. energy: 0.073 local terms energy: -102.283608 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -23.902 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: 459 Temperature: 1.028571 Total energy: -302.667693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.667693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.737049 (E_RNA) where: Base-Base interactions energy: -219.394 where: short stacking energy: -86.078 Base-Backbone interact. energy: -1.206 local terms energy: -82.137722 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -319.395957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.395957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.585598 (E_RNA) where: Base-Base interactions energy: -235.660 where: short stacking energy: -92.345 Base-Backbone interact. energy: -0.233 local terms energy: -83.692047 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -287.624747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.624747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.957623 (E_RNA) where: Base-Base interactions energy: -205.753 where: short stacking energy: -81.903 Base-Backbone interact. energy: -0.165 local terms energy: -82.040265 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -18.888 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: 459 Temperature: 1.221429 Total energy: -292.983500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.983500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.082368 (E_RNA) where: Base-Base interactions energy: -209.196 where: short stacking energy: -76.972 Base-Backbone interact. energy: -0.563 local terms energy: -83.323507 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -270.107276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.107276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.544236 (E_RNA) where: Base-Base interactions energy: -193.434 where: short stacking energy: -74.555 Base-Backbone interact. energy: -1.444 local terms energy: -75.665702 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -11.235 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -265.389155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.389155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.454580 (E_RNA) where: Base-Base interactions energy: -200.265 where: short stacking energy: -72.780 Base-Backbone interact. energy: -0.522 local terms energy: -64.666904 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -11.978 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: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -330.854534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.854534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.010352 (E_RNA) where: Base-Base interactions energy: -239.327 where: short stacking energy: -97.109 Base-Backbone interact. energy: -0.631 local terms energy: -91.052718 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -334.668622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.668622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.683775 (E_RNA) where: Base-Base interactions energy: -236.440 where: short stacking energy: -93.412 Base-Backbone interact. energy: -0.558 local terms energy: -97.685593 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -319.370976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.370976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.432217 (E_RNA) where: Base-Base interactions energy: -240.387 where: short stacking energy: -90.250 Base-Backbone interact. energy: -0.252 local terms energy: -78.793562 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -22.527 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: 460 Temperature: 1.092857 Total energy: -305.641464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.641464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.666633 (E_RNA) where: Base-Base interactions energy: -215.848 where: short stacking energy: -82.129 Base-Backbone interact. energy: -0.951 local terms energy: -88.867242 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -19.015 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: 5 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -287.760809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.760809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.764126 (E_RNA) where: Base-Base interactions energy: -214.179 where: short stacking energy: -78.591 Base-Backbone interact. energy: -0.021 local terms energy: -73.563504 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -288.917938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.917938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.226831 (E_RNA) where: Base-Base interactions energy: -206.743 where: short stacking energy: -82.172 Base-Backbone interact. energy: 0.087 local terms energy: -82.571197 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -270.473781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.473781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.534196 (E_RNA) where: Base-Base interactions energy: -186.770 where: short stacking energy: -70.404 Base-Backbone interact. energy: 0.345 local terms energy: -84.108975 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -17.662 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: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -265.728426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.728426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.969709 (E_RNA) where: Base-Base interactions energy: -196.152 where: short stacking energy: -78.325 Base-Backbone interact. energy: -0.956 local terms energy: -68.862060 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -7.349 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -15.841 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: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -337.503912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.503912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.601720 (E_RNA) where: Base-Base interactions energy: -239.488 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.485 local terms energy: -97.629050 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -23.920 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: 8 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -331.876523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.876523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.876523 (E_RNA) where: Base-Base interactions energy: -237.169 where: short stacking energy: -94.350 Base-Backbone interact. energy: -0.289 local terms energy: -94.418096 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -327.926614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.926614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.194260 (E_RNA) where: Base-Base interactions energy: -233.137 where: short stacking energy: -96.243 Base-Backbone interact. energy: -0.061 local terms energy: -94.995619 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -25.853 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: 7 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -305.650614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.650614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.769424 (E_RNA) where: Base-Base interactions energy: -221.874 where: short stacking energy: -82.292 Base-Backbone interact. energy: -0.464 local terms energy: -83.431685 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -16.524 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: 5 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -297.511674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.511674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.672152 (E_RNA) where: Base-Base interactions energy: -220.645 where: short stacking energy: -90.066 Base-Backbone interact. energy: -0.531 local terms energy: -76.495816 where: bonds (distance) C4'-P energy: -8.877 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -20.275 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: 461 Temperature: 1.221429 Total energy: -287.534020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.534020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.562611 (E_RNA) where: Base-Base interactions energy: -211.859 where: short stacking energy: -82.561 Base-Backbone interact. energy: -0.808 local terms energy: -74.895766 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -269.303278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.303278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.303278 (E_RNA) where: Base-Base interactions energy: -196.834 where: short stacking energy: -72.453 Base-Backbone interact. energy: -0.260 local terms energy: -72.209615 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -253.863802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.863802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.986648 (E_RNA) where: Base-Base interactions energy: -190.936 where: short stacking energy: -66.807 Base-Backbone interact. energy: -0.594 local terms energy: -62.456602 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -333.756488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.756488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.823113 (E_RNA) where: Base-Base interactions energy: -240.873 where: short stacking energy: -100.313 Base-Backbone interact. energy: -0.407 local terms energy: -92.542961 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -22.968 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: 462 Temperature: 0.964286 Total energy: -328.723285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.723285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.764602 (E_RNA) where: Base-Base interactions energy: -235.231 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.717 local terms energy: -92.816348 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -22.901 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: 6 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -337.028897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.028897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.369164 (E_RNA) where: Base-Base interactions energy: -245.476 where: short stacking energy: -100.088 Base-Backbone interact. energy: 0.831 local terms energy: -92.724311 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -20.923 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: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -291.310169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.310169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.310169 (E_RNA) where: Base-Base interactions energy: -209.618 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.911 local terms energy: -80.781541 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -310.507908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.507908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.637448 (E_RNA) where: Base-Base interactions energy: -222.922 where: short stacking energy: -85.678 Base-Backbone interact. energy: -0.756 local terms energy: -86.958890 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -20.234 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: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -275.679143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.679143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.943239 (E_RNA) where: Base-Base interactions energy: -197.735 where: short stacking energy: -75.518 Base-Backbone interact. energy: -0.523 local terms energy: -77.685406 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -274.053068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.053068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.343351 (E_RNA) where: Base-Base interactions energy: -192.986 where: short stacking energy: -75.188 Base-Backbone interact. energy: 0.188 local terms energy: -81.544743 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -21.286 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: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -255.923051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.923051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.058938 (E_RNA) where: Base-Base interactions energy: -196.508 where: short stacking energy: -71.745 Base-Backbone interact. energy: 0.813 local terms energy: -60.363538 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -7.807 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -331.661295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.661295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.754206 (E_RNA) where: Base-Base interactions energy: -237.261 where: short stacking energy: -99.611 Base-Backbone interact. energy: 0.498 local terms energy: -94.990858 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -24.840 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: 6 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -328.836707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.836707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.041338 (E_RNA) where: Base-Base interactions energy: -236.667 where: short stacking energy: -93.375 Base-Backbone interact. energy: -0.756 local terms energy: -91.618368 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -330.135077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.135077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.558108 (E_RNA) where: Base-Base interactions energy: -235.231 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.656 local terms energy: -94.671316 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -311.269668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.269668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.323886 (E_RNA) where: Base-Base interactions energy: -218.455 where: short stacking energy: -83.331 Base-Backbone interact. energy: -0.237 local terms energy: -92.631434 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -293.029975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.029975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.145804 (E_RNA) where: Base-Base interactions energy: -204.895 where: short stacking energy: -81.674 Base-Backbone interact. energy: -0.112 local terms energy: -88.138353 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -21.823 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: 463 Temperature: 1.221429 Total energy: -295.195797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.195797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.342070 (E_RNA) where: Base-Base interactions energy: -222.649 where: short stacking energy: -83.196 Base-Backbone interact. energy: -0.390 local terms energy: -72.303563 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -19.604 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: 1 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -278.219493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.219493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.270978 (E_RNA) where: Base-Base interactions energy: -204.381 where: short stacking energy: -77.971 Base-Backbone interact. energy: -0.343 local terms energy: -73.547564 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -18.333 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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -257.048108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.048108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.490817 (E_RNA) where: Base-Base interactions energy: -189.882 where: short stacking energy: -69.391 Base-Backbone interact. energy: -1.471 local terms energy: -66.138081 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -10.530 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -8.175 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: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -348.929727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.929727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.931649 (E_RNA) where: Base-Base interactions energy: -255.404 where: short stacking energy: -101.203 Base-Backbone interact. energy: -0.582 local terms energy: -92.945208 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -23.074 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: 8 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -324.486404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.486404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.788898 (E_RNA) where: Base-Base interactions energy: -228.302 where: short stacking energy: -94.495 Base-Backbone interact. energy: 0.076 local terms energy: -96.563206 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -26.887 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: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -312.721506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.721506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.829945 (E_RNA) where: Base-Base interactions energy: -213.662 where: short stacking energy: -77.422 Base-Backbone interact. energy: -0.956 local terms energy: -98.211723 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -308.646674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.646674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.790177 (E_RNA) where: Base-Base interactions energy: -219.180 where: short stacking energy: -87.094 Base-Backbone interact. energy: -0.521 local terms energy: -89.089362 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -302.425653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.425653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.607449 (E_RNA) where: Base-Base interactions energy: -215.290 where: short stacking energy: -82.200 Base-Backbone interact. energy: -0.154 local terms energy: -87.163401 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -21.671 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: 7 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -290.437112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.437112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.550012 (E_RNA) where: Base-Base interactions energy: -203.085 where: short stacking energy: -80.583 Base-Backbone interact. energy: -0.128 local terms energy: -87.337264 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -21.415 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: 1 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -294.372469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.372469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.417694 (E_RNA) where: Base-Base interactions energy: -209.795 where: short stacking energy: -86.220 Base-Backbone interact. energy: -0.225 local terms energy: -84.397887 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -20.373 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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -258.120366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.120366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.120366 (E_RNA) where: Base-Base interactions energy: -186.101 where: short stacking energy: -66.323 Base-Backbone interact. energy: -0.534 local terms energy: -71.485361 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -346.464256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.464256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.616923 (E_RNA) where: Base-Base interactions energy: -251.875 where: short stacking energy: -97.225 Base-Backbone interact. energy: 0.402 local terms energy: -95.143966 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -323.798443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.798443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.990129 (E_RNA) where: Base-Base interactions energy: -229.800 where: short stacking energy: -93.562 Base-Backbone interact. energy: -0.417 local terms energy: -93.772856 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -22.665 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: 5 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -303.417496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.417496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.827833 (E_RNA) where: Base-Base interactions energy: -218.674 where: short stacking energy: -82.253 Base-Backbone interact. energy: -0.219 local terms energy: -84.935482 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -20.615 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: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -319.567146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.567146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.672686 (E_RNA) where: Base-Base interactions energy: -231.639 where: short stacking energy: -84.921 Base-Backbone interact. energy: -0.241 local terms energy: -87.792716 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -21.191 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: 2 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -306.157143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.157143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.286436 (E_RNA) where: Base-Base interactions energy: -225.191 where: short stacking energy: -84.166 Base-Backbone interact. energy: -0.476 local terms energy: -80.619654 where: bonds (distance) C4'-P energy: -9.699 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -26.718 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: 1 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -303.523572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.523572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.890039 (E_RNA) where: Base-Base interactions energy: -218.892 where: short stacking energy: -83.409 Base-Backbone interact. energy: -0.355 local terms energy: -84.642935 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -276.431366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.431366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.729793 (E_RNA) where: Base-Base interactions energy: -192.427 where: short stacking energy: -71.844 Base-Backbone interact. energy: -0.025 local terms energy: -84.278006 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -19.542 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: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -280.554836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.554836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.589763 (E_RNA) where: Base-Base interactions energy: -206.216 where: short stacking energy: -84.285 Base-Backbone interact. energy: 0.248 local terms energy: -74.622150 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -331.034710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.034710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.076478 (E_RNA) where: Base-Base interactions energy: -236.103 where: short stacking energy: -93.337 Base-Backbone interact. energy: -0.614 local terms energy: -94.359351 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -22.865 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: 6 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -344.830152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.830152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.302585 (E_RNA) where: Base-Base interactions energy: -248.553 where: short stacking energy: -94.808 Base-Backbone interact. energy: 0.301 local terms energy: -97.050596 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -23.905 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: 4 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -323.743321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.743321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.840010 (E_RNA) where: Base-Base interactions energy: -232.994 where: short stacking energy: -88.913 Base-Backbone interact. energy: -0.602 local terms energy: -90.244726 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -23.778 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: 5 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -318.156750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.156750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.488851 (E_RNA) where: Base-Base interactions energy: -219.662 where: short stacking energy: -91.703 Base-Backbone interact. energy: -0.369 local terms energy: -98.457487 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -23.520 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: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -280.695081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.695081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.732675 (E_RNA) where: Base-Base interactions energy: -207.964 where: short stacking energy: -73.813 Base-Backbone interact. energy: -0.347 local terms energy: -72.421586 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -16.530 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: 2 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -293.197767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.197767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.197767 (E_RNA) where: Base-Base interactions energy: -215.748 where: short stacking energy: -77.370 Base-Backbone interact. energy: -1.078 local terms energy: -76.372452 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -10.553 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -266.253829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.253829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.297533 (E_RNA) where: Base-Base interactions energy: -196.909 where: short stacking energy: -81.785 Base-Backbone interact. energy: -1.002 local terms energy: -68.385744 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -11.208 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -13.389 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: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -276.804581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.804581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.889440 (E_RNA) where: Base-Base interactions energy: -204.111 where: short stacking energy: -73.470 Base-Backbone interact. energy: -0.640 local terms energy: -72.137819 where: bonds (distance) C4'-P energy: -8.113 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -20.434 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: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -341.753835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.753835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.853668 (E_RNA) where: Base-Base interactions energy: -241.439 where: short stacking energy: -101.903 Base-Backbone interact. energy: -0.879 local terms energy: -99.534852 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -25.496 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: 4 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -323.367852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.367852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.651582 (E_RNA) where: Base-Base interactions energy: -231.839 where: short stacking energy: -85.982 Base-Backbone interact. energy: -0.310 local terms energy: -91.502022 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -21.122 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: 6 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -317.165651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.165651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.233361 (E_RNA) where: Base-Base interactions energy: -226.701 where: short stacking energy: -86.219 Base-Backbone interact. energy: 0.917 local terms energy: -91.449321 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -295.934562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.934562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.052740 (E_RNA) where: Base-Base interactions energy: -212.585 where: short stacking energy: -66.048 Base-Backbone interact. energy: -0.428 local terms energy: -83.039127 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -312.552273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.552273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.673290 (E_RNA) where: Base-Base interactions energy: -211.557 where: short stacking energy: -86.134 Base-Backbone interact. energy: -0.271 local terms energy: -100.844997 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -23.996 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: 3 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -266.711139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.711139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.743914 (E_RNA) where: Base-Base interactions energy: -196.877 where: short stacking energy: -67.195 Base-Backbone interact. energy: 0.746 local terms energy: -70.613445 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -9.523 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: 2 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -291.966110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.966110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.423184 (E_RNA) where: Base-Base interactions energy: -204.695 where: short stacking energy: -79.556 Base-Backbone interact. energy: -0.820 local terms energy: -86.908176 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -21.611 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: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -274.006667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.006667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.100918 (E_RNA) where: Base-Base interactions energy: -195.629 where: short stacking energy: -68.247 Base-Backbone interact. energy: 0.062 local terms energy: -78.534229 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -15.549 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: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -329.209429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.209429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.296579 (E_RNA) where: Base-Base interactions energy: -242.345 where: short stacking energy: -96.681 Base-Backbone interact. energy: -0.553 local terms energy: -86.399366 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -21.405 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: 4 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -337.103664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.103664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.273761 (E_RNA) where: Base-Base interactions energy: -243.363 where: short stacking energy: -93.403 Base-Backbone interact. energy: 0.166 local terms energy: -94.076253 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -22.789 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: 1 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -302.054249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.054249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.091910 (E_RNA) where: Base-Base interactions energy: -212.747 where: short stacking energy: -72.997 Base-Backbone interact. energy: -1.012 local terms energy: -88.333724 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -331.712066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.712066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.791513 (E_RNA) where: Base-Base interactions energy: -234.387 where: short stacking energy: -91.976 Base-Backbone interact. energy: -0.363 local terms energy: -97.040794 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -25.156 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: 5 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -300.652265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.652265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.891940 (E_RNA) where: Base-Base interactions energy: -210.683 where: short stacking energy: -75.546 Base-Backbone interact. energy: -0.485 local terms energy: -89.723937 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -19.892 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: 468 Temperature: 1.221429 Total energy: -283.803900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.803900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.890693 (E_RNA) where: Base-Base interactions energy: -216.629 where: short stacking energy: -79.072 Base-Backbone interact. energy: -0.400 local terms energy: -66.860801 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -8.892 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -15.776 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: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -287.637493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.637493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.667630 (E_RNA) where: Base-Base interactions energy: -217.577 where: short stacking energy: -82.981 Base-Backbone interact. energy: -0.579 local terms energy: -69.511439 where: bonds (distance) C4'-P energy: -7.494 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -19.042 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: 468 Temperature: 1.350000 Total energy: -280.129037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.129037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.481370 (E_RNA) where: Base-Base interactions energy: -200.743 where: short stacking energy: -79.869 Base-Backbone interact. energy: 1.020 local terms energy: -80.758540 where: bonds (distance) C4'-P energy: -10.228 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -16.589 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: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -336.741299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.741299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.763759 (E_RNA) where: Base-Base interactions energy: -238.685 where: short stacking energy: -98.594 Base-Backbone interact. energy: -0.463 local terms energy: -97.615024 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -24.230 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: 469 Temperature: 0.964286 Total energy: -339.062860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.062860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.070248 (E_RNA) where: Base-Base interactions energy: -240.704 where: short stacking energy: -98.961 Base-Backbone interact. energy: -0.499 local terms energy: -97.866570 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -22.728 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: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -314.269509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.269509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.298103 (E_RNA) where: Base-Base interactions energy: -223.131 where: short stacking energy: -88.572 Base-Backbone interact. energy: -0.114 local terms energy: -91.053412 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -23.247 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: 6 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -332.455509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.455509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.484698 (E_RNA) where: Base-Base interactions energy: -241.711 where: short stacking energy: -96.431 Base-Backbone interact. energy: -0.396 local terms energy: -90.377439 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -23.992 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: 5 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -303.175438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.175438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.178636 (E_RNA) where: Base-Base interactions energy: -216.945 where: short stacking energy: -80.709 Base-Backbone interact. energy: -0.280 local terms energy: -85.953834 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -297.906849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.906849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.940252 (E_RNA) where: Base-Base interactions energy: -217.852 where: short stacking energy: -77.987 Base-Backbone interact. energy: -0.677 local terms energy: -79.411440 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -25.038 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: 3 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -269.850956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.850956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.889157 (E_RNA) where: Base-Base interactions energy: -186.290 where: short stacking energy: -69.624 Base-Backbone interact. energy: 0.429 local terms energy: -84.027879 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -14.677 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: 469 Temperature: 1.350000 Total energy: -279.516815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.516815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.825302 (E_RNA) where: Base-Base interactions energy: -194.882 where: short stacking energy: -75.811 Base-Backbone interact. energy: -0.386 local terms energy: -84.557017 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -348.491744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.491744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.497331 (E_RNA) where: Base-Base interactions energy: -251.244 where: short stacking energy: -99.127 Base-Backbone interact. energy: -0.523 local terms energy: -96.730291 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -24.010 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: 8 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -333.254044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.254044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.460055 (E_RNA) where: Base-Base interactions energy: -236.297 where: short stacking energy: -95.471 Base-Backbone interact. energy: -0.675 local terms energy: -96.488407 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -22.987 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: 6 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -326.502171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.502171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.639305 (E_RNA) where: Base-Base interactions energy: -233.911 where: short stacking energy: -90.257 Base-Backbone interact. energy: -0.132 local terms energy: -92.596098 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -21.988 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: 470 Temperature: 1.092857 Total energy: -307.459561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.459561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.961593 (E_RNA) where: Base-Base interactions energy: -215.517 where: short stacking energy: -89.440 Base-Backbone interact. energy: -0.273 local terms energy: -92.170783 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -24.914 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: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -295.339851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.339851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.416634 (E_RNA) where: Base-Base interactions energy: -216.611 where: short stacking energy: -82.507 Base-Backbone interact. energy: -0.356 local terms energy: -78.449360 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -19.957 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: 7 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -293.758043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.758043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.142653 (E_RNA) where: Base-Base interactions energy: -204.614 where: short stacking energy: -75.110 Base-Backbone interact. energy: -0.697 local terms energy: -88.831618 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -19.155 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: 2 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -291.389954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.389954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.505800 (E_RNA) where: Base-Base interactions energy: -204.871 where: short stacking energy: -84.913 Base-Backbone interact. energy: -1.409 local terms energy: -85.225608 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -24.402 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: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -258.431815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.431815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.580559 (E_RNA) where: Base-Base interactions energy: -182.773 where: short stacking energy: -56.547 Base-Backbone interact. energy: -0.796 local terms energy: -75.011341 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -15.752 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: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -354.564382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.564382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.767371 (E_RNA) where: Base-Base interactions energy: -256.874 where: short stacking energy: -97.885 Base-Backbone interact. energy: -0.676 local terms energy: -97.218054 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -27.610 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: 471 Temperature: 0.964286 Total energy: -329.922986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.922986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.086110 (E_RNA) where: Base-Base interactions energy: -236.020 where: short stacking energy: -97.026 Base-Backbone interact. energy: -0.408 local terms energy: -93.657910 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -311.187180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.187180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.289032 (E_RNA) where: Base-Base interactions energy: -226.639 where: short stacking energy: -82.482 Base-Backbone interact. energy: 0.396 local terms energy: -85.046241 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -17.555 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: 5 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -297.028784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.028784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.105516 (E_RNA) where: Base-Base interactions energy: -198.847 where: short stacking energy: -76.021 Base-Backbone interact. energy: -0.886 local terms energy: -97.372144 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -18.663 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: 1 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -298.005781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.005781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.547161 (E_RNA) where: Base-Base interactions energy: -207.677 where: short stacking energy: -84.729 Base-Backbone interact. energy: -0.852 local terms energy: -90.018110 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -294.191795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.191795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.554444 (E_RNA) where: Base-Base interactions energy: -208.707 where: short stacking energy: -74.204 Base-Backbone interact. energy: -0.213 local terms energy: -85.633805 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -19.251 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: 7 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -272.671000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.671000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.749302 (E_RNA) where: Base-Base interactions energy: -201.285 where: short stacking energy: -67.472 Base-Backbone interact. energy: -0.277 local terms energy: -71.186969 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -17.617 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: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -282.908388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.908388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.992282 (E_RNA) where: Base-Base interactions energy: -201.850 where: short stacking energy: -84.534 Base-Backbone interact. energy: -1.255 local terms energy: -79.887295 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -19.969 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: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -338.653108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.653108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.771255 (E_RNA) where: Base-Base interactions energy: -240.705 where: short stacking energy: -99.378 Base-Backbone interact. energy: -1.405 local terms energy: -96.660916 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -22.479 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: 8 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -331.154245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.154245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.367847 (E_RNA) where: Base-Base interactions energy: -231.865 where: short stacking energy: -94.715 Base-Backbone interact. energy: -0.515 local terms energy: -98.988278 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -23.148 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: 472 Temperature: 1.028571 Total energy: -301.002398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.002398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.114422 (E_RNA) where: Base-Base interactions energy: -212.646 where: short stacking energy: -79.302 Base-Backbone interact. energy: -0.563 local terms energy: -87.905838 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -17.379 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: 6 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -298.489905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.489905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.574460 (E_RNA) where: Base-Base interactions energy: -218.898 where: short stacking energy: -79.910 Base-Backbone interact. energy: -1.275 local terms energy: -78.400929 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -21.203 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: 1 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -320.295907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.295907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.669790 (E_RNA) where: Base-Base interactions energy: -229.237 where: short stacking energy: -94.368 Base-Backbone interact. energy: -0.561 local terms energy: -90.871825 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -21.891 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: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -292.345585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.345585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.822198 (E_RNA) where: Base-Base interactions energy: -201.813 where: short stacking energy: -75.641 Base-Backbone interact. energy: -1.121 local terms energy: -89.888312 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -286.983931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.983931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.005274 (E_RNA) where: Base-Base interactions energy: -210.891 where: short stacking energy: -79.306 Base-Backbone interact. energy: -0.851 local terms energy: -75.263172 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -273.458357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.458357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.942724 (E_RNA) where: Base-Base interactions energy: -195.691 where: short stacking energy: -77.962 Base-Backbone interact. energy: -0.184 local terms energy: -78.067638 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -346.378253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.378253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.387217 (E_RNA) where: Base-Base interactions energy: -256.478 where: short stacking energy: -101.124 Base-Backbone interact. energy: -0.653 local terms energy: -89.257119 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -24.253 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: 473 Temperature: 0.964286 Total energy: -323.430598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.430598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.929540 (E_RNA) where: Base-Base interactions energy: -226.145 where: short stacking energy: -92.251 Base-Backbone interact. energy: -0.445 local terms energy: -97.339763 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -300.482770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.482770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.758328 (E_RNA) where: Base-Base interactions energy: -221.621 where: short stacking energy: -80.947 Base-Backbone interact. energy: -0.619 local terms energy: -78.519083 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -19.521 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: 6 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -314.030503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.030503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.030503 (E_RNA) where: Base-Base interactions energy: -227.439 where: short stacking energy: -87.508 Base-Backbone interact. energy: 0.029 local terms energy: -86.620218 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -299.876881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.876881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.658631 (E_RNA) where: Base-Base interactions energy: -212.372 where: short stacking energy: -85.506 Base-Backbone interact. energy: -1.338 local terms energy: -86.948946 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.782 (S_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: 473 Temperature: 1.221429 Total energy: -280.704751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.704751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.954409 (E_RNA) where: Base-Base interactions energy: -197.496 where: short stacking energy: -81.063 Base-Backbone interact. energy: -1.042 local terms energy: -82.415794 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -17.012 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: 2 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -283.429168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.429168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.486168 (E_RNA) where: Base-Base interactions energy: -201.290 where: short stacking energy: -71.435 Base-Backbone interact. energy: -0.449 local terms energy: -81.747103 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -285.921507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.921507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.293179 (E_RNA) where: Base-Base interactions energy: -198.239 where: short stacking energy: -76.044 Base-Backbone interact. energy: -0.429 local terms energy: -87.625190 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -21.060 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: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -322.440363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.440363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.498435 (E_RNA) where: Base-Base interactions energy: -232.095 where: short stacking energy: -82.451 Base-Backbone interact. energy: -0.400 local terms energy: -90.003288 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -19.482 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: 474 Temperature: 0.964286 Total energy: -341.547771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.547771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.780774 (E_RNA) where: Base-Base interactions energy: -246.953 where: short stacking energy: -97.158 Base-Backbone interact. energy: -1.447 local terms energy: -93.380747 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -24.705 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: 6 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -312.900918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.900918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.150172 (E_RNA) where: Base-Base interactions energy: -233.536 where: short stacking energy: -90.926 Base-Backbone interact. energy: -0.444 local terms energy: -79.169889 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -22.650 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: 5 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -305.962993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.962993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.296714 (E_RNA) where: Base-Base interactions energy: -212.674 where: short stacking energy: -86.060 Base-Backbone interact. energy: -0.115 local terms energy: -93.507489 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -24.272 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: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -292.259526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.259526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.309197 (E_RNA) where: Base-Base interactions energy: -204.791 where: short stacking energy: -79.843 Base-Backbone interact. energy: -1.328 local terms energy: -86.190176 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -298.975078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.975078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.269269 (E_RNA) where: Base-Base interactions energy: -222.739 where: short stacking energy: -80.566 Base-Backbone interact. energy: -0.407 local terms energy: -76.122915 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -8.057 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -17.646 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: 3 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -289.540491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.540491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.595176 (E_RNA) where: Base-Base interactions energy: -208.427 where: short stacking energy: -80.610 Base-Backbone interact. energy: -0.522 local terms energy: -80.645542 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -18.711 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: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -281.968841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.968841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.059755 (E_RNA) where: Base-Base interactions energy: -201.200 where: short stacking energy: -70.913 Base-Backbone interact. energy: -1.095 local terms energy: -79.765667 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -19.169 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: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -333.559173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.559173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.713949 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -88.491 Base-Backbone interact. energy: -0.316 local terms energy: -90.533975 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -341.674622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.674622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.751212 (E_RNA) where: Base-Base interactions energy: -242.721 where: short stacking energy: -96.778 Base-Backbone interact. energy: -0.551 local terms energy: -98.479419 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -24.522 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: 6 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -328.875274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.875274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.897762 (E_RNA) where: Base-Base interactions energy: -237.639 where: short stacking energy: -90.823 Base-Backbone interact. energy: 0.787 local terms energy: -92.046050 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -321.332106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.332106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.714842 (E_RNA) where: Base-Base interactions energy: -225.121 where: short stacking energy: -93.177 Base-Backbone interact. energy: -0.503 local terms energy: -96.090269 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -25.441 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: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -302.676212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.676212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.711476 (E_RNA) where: Base-Base interactions energy: -218.481 where: short stacking energy: -87.205 Base-Backbone interact. energy: -0.623 local terms energy: -83.607656 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -301.108187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.108187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.138972 (E_RNA) where: Base-Base interactions energy: -225.369 where: short stacking energy: -79.112 Base-Backbone interact. energy: 1.353 local terms energy: -77.122861 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -14.954 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: 3 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -283.183165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.183165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.321667 (E_RNA) where: Base-Base interactions energy: -206.758 where: short stacking energy: -80.221 Base-Backbone interact. energy: 1.300 local terms energy: -77.863430 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -276.523212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.523212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.551356 (E_RNA) where: Base-Base interactions energy: -199.214 where: short stacking energy: -73.861 Base-Backbone interact. energy: -0.415 local terms energy: -76.922367 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -18.668 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: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -334.131335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.131335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.263490 (E_RNA) where: Base-Base interactions energy: -236.880 where: short stacking energy: -88.963 Base-Backbone interact. energy: -0.350 local terms energy: -97.033736 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -19.962 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: 8 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -323.212120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.212120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.311420 (E_RNA) where: Base-Base interactions energy: -233.175 where: short stacking energy: -85.262 Base-Backbone interact. energy: -0.288 local terms energy: -89.848912 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -20.489 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: 5 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -310.901873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.901873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.965570 (E_RNA) where: Base-Base interactions energy: -216.993 where: short stacking energy: -85.554 Base-Backbone interact. energy: -0.634 local terms energy: -93.338993 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -330.176103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.176103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.451702 (E_RNA) where: Base-Base interactions energy: -238.808 where: short stacking energy: -94.407 Base-Backbone interact. energy: -0.607 local terms energy: -91.037061 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -22.287 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: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -301.431133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.431133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.510303 (E_RNA) where: Base-Base interactions energy: -207.541 where: short stacking energy: -82.611 Base-Backbone interact. energy: -0.793 local terms energy: -93.176292 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -21.879 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: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -293.708110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.708110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.771630 (E_RNA) where: Base-Base interactions energy: -217.415 where: short stacking energy: -78.724 Base-Backbone interact. energy: -0.530 local terms energy: -75.826946 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -16.563 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: 3 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -294.584707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.584707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.652823 (E_RNA) where: Base-Base interactions energy: -211.935 where: short stacking energy: -83.969 Base-Backbone interact. energy: 1.103 local terms energy: -83.821054 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -20.434 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: 476 Temperature: 1.350000 Total energy: -275.608667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.608667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.650521 (E_RNA) where: Base-Base interactions energy: -202.748 where: short stacking energy: -74.885 Base-Backbone interact. energy: -1.259 local terms energy: -71.643428 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -21.585 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: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -333.649071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.649071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.704087 (E_RNA) where: Base-Base interactions energy: -249.320 where: short stacking energy: -94.065 Base-Backbone interact. energy: 0.216 local terms energy: -84.599369 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -21.563 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: 8 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -309.332207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.332207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.414256 (E_RNA) where: Base-Base interactions energy: -220.713 where: short stacking energy: -82.470 Base-Backbone interact. energy: -0.202 local terms energy: -88.499015 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -19.818 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: 5 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -319.245823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.245823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.370773 (E_RNA) where: Base-Base interactions energy: -231.595 where: short stacking energy: -95.517 Base-Backbone interact. energy: -0.375 local terms energy: -87.400900 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -25.343 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: 1 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -302.108880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.108880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.113663 (E_RNA) where: Base-Base interactions energy: -221.060 where: short stacking energy: -81.934 Base-Backbone interact. energy: -1.171 local terms energy: -79.882098 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -19.516 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: 477 Temperature: 1.157143 Total energy: -310.611643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.611643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.863274 (E_RNA) where: Base-Base interactions energy: -213.698 where: short stacking energy: -87.132 Base-Backbone interact. energy: -0.407 local terms energy: -96.758766 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -22.488 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: 7 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -294.381025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.381025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.560179 (E_RNA) where: Base-Base interactions energy: -219.907 where: short stacking energy: -76.073 Base-Backbone interact. energy: -0.318 local terms energy: -74.335130 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -19.692 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: 3 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -269.771560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.771560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.784536 (E_RNA) where: Base-Base interactions energy: -190.711 where: short stacking energy: -70.859 Base-Backbone interact. energy: -0.727 local terms energy: -78.346472 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -20.752 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: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -280.762399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.762399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.082003 (E_RNA) where: Base-Base interactions energy: -210.007 where: short stacking energy: -75.805 Base-Backbone interact. energy: -0.648 local terms energy: -70.426889 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -21.100 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: 478 Temperature: 0.900000 Total energy: -339.759400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.759400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.769178 (E_RNA) where: Base-Base interactions energy: -240.557 where: short stacking energy: -97.646 Base-Backbone interact. energy: -0.422 local terms energy: -98.790512 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -22.264 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: 478 Temperature: 0.964286 Total energy: -321.298813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.298813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.435015 (E_RNA) where: Base-Base interactions energy: -233.625 where: short stacking energy: -90.291 Base-Backbone interact. energy: -0.680 local terms energy: -87.129663 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -21.280 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: 5 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -315.635540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.635540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.787476 (E_RNA) where: Base-Base interactions energy: -229.106 where: short stacking energy: -93.813 Base-Backbone interact. energy: -0.267 local terms energy: -86.413943 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -26.328 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: 478 Temperature: 1.092857 Total energy: -293.193140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.193140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.486412 (E_RNA) where: Base-Base interactions energy: -216.929 where: short stacking energy: -79.622 Base-Backbone interact. energy: -0.073 local terms energy: -76.484267 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -15.585 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -283.119150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.119150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.443414 (E_RNA) where: Base-Base interactions energy: -197.453 where: short stacking energy: -73.769 Base-Backbone interact. energy: 0.049 local terms energy: -86.038466 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -17.973 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: 6 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -314.196966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.196966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.288129 (E_RNA) where: Base-Base interactions energy: -232.711 where: short stacking energy: -92.411 Base-Backbone interact. energy: 1.789 local terms energy: -83.365884 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -24.022 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: 2 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -291.352447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.352447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.037578 (E_RNA) where: Base-Base interactions energy: -212.931 where: short stacking energy: -87.009 Base-Backbone interact. energy: 0.077 local terms energy: -79.183569 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -256.843503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.843503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.172813 (E_RNA) where: Base-Base interactions energy: -191.802 where: short stacking energy: -70.201 Base-Backbone interact. energy: -0.319 local terms energy: -65.052350 where: bonds (distance) C4'-P energy: -4.635 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -18.257 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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -322.046593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.046593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.156641 (E_RNA) where: Base-Base interactions energy: -226.518 where: short stacking energy: -87.175 Base-Backbone interact. energy: 0.428 local terms energy: -96.067188 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -20.914 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: 5 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -328.128297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.128297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.140870 (E_RNA) where: Base-Base interactions energy: -235.526 where: short stacking energy: -95.122 Base-Backbone interact. energy: -0.768 local terms energy: -91.847047 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -26.938 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: 479 Temperature: 1.028571 Total energy: -332.926220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.926220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.036987 (E_RNA) where: Base-Base interactions energy: -244.631 where: short stacking energy: -100.176 Base-Backbone interact. energy: -0.292 local terms energy: -88.113820 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -21.150 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: 7 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -294.623486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.623486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.660024 (E_RNA) where: Base-Base interactions energy: -210.406 where: short stacking energy: -84.426 Base-Backbone interact. energy: -0.269 local terms energy: -83.985017 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -18.559 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: 479 Temperature: 1.157143 Total energy: -292.524681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.524681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.680298 (E_RNA) where: Base-Base interactions energy: -212.804 where: short stacking energy: -81.026 Base-Backbone interact. energy: 0.034 local terms energy: -79.910139 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -304.067598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.067598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.155995 (E_RNA) where: Base-Base interactions energy: -209.720 where: short stacking energy: -76.642 Base-Backbone interact. energy: -0.791 local terms energy: -93.645176 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -286.020576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.020576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.428693 (E_RNA) where: Base-Base interactions energy: -196.831 where: short stacking energy: -72.249 Base-Backbone interact. energy: -0.618 local terms energy: -88.979086 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -257.669275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.669275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.731217 (E_RNA) where: Base-Base interactions energy: -187.880 where: short stacking energy: -66.087 Base-Backbone interact. energy: -0.172 local terms energy: -69.679098 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -12.971 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: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -343.987127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.987127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.015212 (E_RNA) where: Base-Base interactions energy: -242.924 where: short stacking energy: -98.412 Base-Backbone interact. energy: -1.403 local terms energy: -99.689099 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -318.500316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.500316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.644449 (E_RNA) where: Base-Base interactions energy: -231.888 where: short stacking energy: -92.721 Base-Backbone interact. energy: -0.497 local terms energy: -86.259555 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -22.664 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: 4 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -332.867546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.867546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.951036 (E_RNA) where: Base-Base interactions energy: -233.190 where: short stacking energy: -96.971 Base-Backbone interact. energy: 1.926 local terms energy: -101.687230 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -25.649 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: 480 Temperature: 1.092857 Total energy: -300.384812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.384812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.435618 (E_RNA) where: Base-Base interactions energy: -216.459 where: short stacking energy: -86.862 Base-Backbone interact. energy: -0.116 local terms energy: -83.861234 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -301.892038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.892038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.901810 (E_RNA) where: Base-Base interactions energy: -219.948 where: short stacking energy: -78.582 Base-Backbone interact. energy: 0.278 local terms energy: -82.232062 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -20.552 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: 1 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -288.808476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.808476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.948347 (E_RNA) where: Base-Base interactions energy: -206.122 where: short stacking energy: -76.209 Base-Backbone interact. energy: -0.664 local terms energy: -82.162708 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -19.369 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: 480 Temperature: 1.285714 Total energy: -291.341234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.341234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.521434 (E_RNA) where: Base-Base interactions energy: -202.712 where: short stacking energy: -79.686 Base-Backbone interact. energy: 0.299 local terms energy: -89.108468 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -19.345 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: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -261.689947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.689947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.910546 (E_RNA) where: Base-Base interactions energy: -197.822 where: short stacking energy: -69.997 Base-Backbone interact. energy: -1.012 local terms energy: -63.076563 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -17.870 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: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -327.669927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.669927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.838693 (E_RNA) where: Base-Base interactions energy: -234.822 where: short stacking energy: -92.052 Base-Backbone interact. energy: -0.270 local terms energy: -92.747284 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -25.203 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: 8 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -333.005873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.005873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.021410 (E_RNA) where: Base-Base interactions energy: -242.275 where: short stacking energy: -89.148 Base-Backbone interact. energy: -0.401 local terms energy: -90.345700 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -24.201 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: 4 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -322.140094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.140094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.185356 (E_RNA) where: Base-Base interactions energy: -234.945 where: short stacking energy: -90.254 Base-Backbone interact. energy: 1.008 local terms energy: -88.248154 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -25.158 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: 6 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -307.169121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.169121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.307668 (E_RNA) where: Base-Base interactions energy: -225.036 where: short stacking energy: -84.105 Base-Backbone interact. energy: 5.172 local terms energy: -87.443094 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -21.057 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: 7 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -295.434713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.434713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.582239 (E_RNA) where: Base-Base interactions energy: -210.005 where: short stacking energy: -85.200 Base-Backbone interact. energy: 2.369 local terms energy: -87.946642 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -18.413 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: 2 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -301.479547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.479547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.495216 (E_RNA) where: Base-Base interactions energy: -219.686 where: short stacking energy: -84.729 Base-Backbone interact. energy: -0.500 local terms energy: -81.309454 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -20.913 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: 1 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -273.268299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.268299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.480114 (E_RNA) where: Base-Base interactions energy: -199.760 where: short stacking energy: -73.717 Base-Backbone interact. energy: 1.558 local terms energy: -75.277317 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -14.938 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: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -269.220448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.220448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.479343 (E_RNA) where: Base-Base interactions energy: -199.394 where: short stacking energy: -68.083 Base-Backbone interact. energy: -0.386 local terms energy: -69.699691 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -1.978 tors. eta vs tors. theta energy: -22.672 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -338.967019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.967019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.140757 (E_RNA) where: Base-Base interactions energy: -248.211 where: short stacking energy: -93.726 Base-Backbone interact. energy: 0.164 local terms energy: -91.094272 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -23.619 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: 5 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -327.837815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.837815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.970496 (E_RNA) where: Base-Base interactions energy: -236.379 where: short stacking energy: -93.929 Base-Backbone interact. energy: -0.794 local terms energy: -90.797184 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -329.755683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.755683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.791636 (E_RNA) where: Base-Base interactions energy: -238.805 where: short stacking energy: -87.577 Base-Backbone interact. energy: -0.955 local terms energy: -90.031676 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -21.538 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: 482 Temperature: 1.092857 Total energy: -320.578162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.578162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.797064 (E_RNA) where: Base-Base interactions energy: -233.909 where: short stacking energy: -94.896 Base-Backbone interact. energy: -0.535 local terms energy: -86.353377 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -11.306 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -21.542 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: 2 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -289.498934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.498934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.694240 (E_RNA) where: Base-Base interactions energy: -206.616 where: short stacking energy: -79.712 Base-Backbone interact. energy: -0.313 local terms energy: -82.765143 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -18.643 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: 7 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -293.886021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.886021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.120950 (E_RNA) where: Base-Base interactions energy: -213.275 where: short stacking energy: -84.331 Base-Backbone interact. energy: -0.558 local terms energy: -80.287284 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -17.457 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: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -297.694551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.694551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.780772 (E_RNA) where: Base-Base interactions energy: -207.565 where: short stacking energy: -76.501 Base-Backbone interact. energy: -1.173 local terms energy: -89.042471 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -280.880386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.880386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.975188 (E_RNA) where: Base-Base interactions energy: -207.547 where: short stacking energy: -77.221 Base-Backbone interact. energy: -1.183 local terms energy: -72.244593 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -13.431 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: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -331.886148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.886148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.965677 (E_RNA) where: Base-Base interactions energy: -238.435 where: short stacking energy: -92.517 Base-Backbone interact. energy: -0.286 local terms energy: -93.244391 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -23.630 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: 5 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -324.769654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.769654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.882814 (E_RNA) where: Base-Base interactions energy: -235.431 where: short stacking energy: -88.577 Base-Backbone interact. energy: -0.919 local terms energy: -88.532673 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -23.427 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: 4 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -311.647767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.647767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.691545 (E_RNA) where: Base-Base interactions energy: -216.439 where: short stacking energy: -88.669 Base-Backbone interact. energy: -1.623 local terms energy: -93.629624 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -20.684 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: 6 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -315.076260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.076260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.204789 (E_RNA) where: Base-Base interactions energy: -229.851 where: short stacking energy: -90.150 Base-Backbone interact. energy: -0.396 local terms energy: -84.957459 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -20.294 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: 2 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -288.346359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.346359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.839546 (E_RNA) where: Base-Base interactions energy: -197.727 where: short stacking energy: -73.763 Base-Backbone interact. energy: -1.260 local terms energy: -89.853117 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -16.720 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -308.357356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.357356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.482293 (E_RNA) where: Base-Base interactions energy: -229.081 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.456 local terms energy: -78.945363 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -23.119 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: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -275.775839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.775839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.871780 (E_RNA) where: Base-Base interactions energy: -206.501 where: short stacking energy: -67.657 Base-Backbone interact. energy: -0.329 local terms energy: -69.042296 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -16.242 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: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -238.747940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.747940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.011257 (E_RNA) where: Base-Base interactions energy: -178.180 where: short stacking energy: -64.379 Base-Backbone interact. energy: 8.057 local terms energy: -68.887872 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -329.977743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.977743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.156961 (E_RNA) where: Base-Base interactions energy: -235.879 where: short stacking energy: -95.120 Base-Backbone interact. energy: 0.053 local terms energy: -94.330949 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -23.319 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: 8 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -328.133852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.133852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.213683 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -92.283 Base-Backbone interact. energy: -0.899 local terms energy: -93.113799 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -21.019 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: 6 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -332.024883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.024883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.040796 (E_RNA) where: Base-Base interactions energy: -234.942 where: short stacking energy: -87.675 Base-Backbone interact. energy: -0.504 local terms energy: -96.594403 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -21.996 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: 484 Temperature: 1.092857 Total energy: -314.958039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.958039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.986849 (E_RNA) where: Base-Base interactions energy: -232.680 where: short stacking energy: -90.491 Base-Backbone interact. energy: 3.853 local terms energy: -86.159855 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -20.133 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: 3 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -293.992779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.992779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.141211 (E_RNA) where: Base-Base interactions energy: -213.185 where: short stacking energy: -74.438 Base-Backbone interact. energy: -0.349 local terms energy: -80.606757 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -20.154 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: 2 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -303.396966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.396966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.571841 (E_RNA) where: Base-Base interactions energy: -226.681 where: short stacking energy: -81.609 Base-Backbone interact. energy: -0.522 local terms energy: -76.369056 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -18.659 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: 7 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -280.828173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.828173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.027810 (E_RNA) where: Base-Base interactions energy: -198.098 where: short stacking energy: -73.897 Base-Backbone interact. energy: -0.097 local terms energy: -82.832740 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -19.117 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: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -270.909064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.909064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.030132 (E_RNA) where: Base-Base interactions energy: -201.248 where: short stacking energy: -73.518 Base-Backbone interact. energy: 0.328 local terms energy: -70.109256 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -19.529 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: 485 Temperature: 0.900000 Total energy: -333.803979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.803979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.853099 (E_RNA) where: Base-Base interactions energy: -234.234 where: short stacking energy: -86.877 Base-Backbone interact. energy: -0.546 local terms energy: -99.073010 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -24.640 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: 8 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -327.834905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.834905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.944097 (E_RNA) where: Base-Base interactions energy: -237.203 where: short stacking energy: -87.854 Base-Backbone interact. energy: -0.940 local terms energy: -89.800846 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -22.402 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: 485 Temperature: 1.028571 Total energy: -325.845190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.845190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.896544 (E_RNA) where: Base-Base interactions energy: -237.509 where: short stacking energy: -96.224 Base-Backbone interact. energy: 0.810 local terms energy: -89.197794 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -335.479360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.479360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.479360 (E_RNA) where: Base-Base interactions energy: -245.269 where: short stacking energy: -92.505 Base-Backbone interact. energy: 0.439 local terms energy: -90.649478 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -290.967997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.967997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.979106 (E_RNA) where: Base-Base interactions energy: -204.296 where: short stacking energy: -70.992 Base-Backbone interact. energy: -0.471 local terms energy: -86.212252 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -15.656 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: 2 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -288.648351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.648351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.648351 (E_RNA) where: Base-Base interactions energy: -218.590 where: short stacking energy: -75.590 Base-Backbone interact. energy: 0.420 local terms energy: -70.478704 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -281.636838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.636838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.681223 (E_RNA) where: Base-Base interactions energy: -208.485 where: short stacking energy: -83.988 Base-Backbone interact. energy: -0.848 local terms energy: -72.347435 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -20.446 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: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -275.040933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.040933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.175331 (E_RNA) where: Base-Base interactions energy: -200.632 where: short stacking energy: -75.556 Base-Backbone interact. energy: -0.090 local terms energy: -74.453372 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -19.166 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: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -320.446578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.446578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.585785 (E_RNA) where: Base-Base interactions energy: -219.754 where: short stacking energy: -92.893 Base-Backbone interact. energy: -0.520 local terms energy: -100.311921 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -337.036811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.036811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.100952 (E_RNA) where: Base-Base interactions energy: -234.130 where: short stacking energy: -93.251 Base-Backbone interact. energy: -0.374 local terms energy: -102.596574 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -21.894 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: 4 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -328.144434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.144434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.167369 (E_RNA) where: Base-Base interactions energy: -239.338 where: short stacking energy: -90.836 Base-Backbone interact. energy: -1.883 local terms energy: -86.946274 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -20.859 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: 6 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -324.299445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.299445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.488321 (E_RNA) where: Base-Base interactions energy: -229.891 where: short stacking energy: -88.755 Base-Backbone interact. energy: -0.484 local terms energy: -94.112943 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -23.800 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: 2 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -297.522154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.522154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.659669 (E_RNA) where: Base-Base interactions energy: -212.779 where: short stacking energy: -83.057 Base-Backbone interact. energy: -0.343 local terms energy: -84.537973 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -274.680535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.680535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.715000 (E_RNA) where: Base-Base interactions energy: -193.077 where: short stacking energy: -77.458 Base-Backbone interact. energy: -0.480 local terms energy: -81.158274 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -15.560 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: 486 Temperature: 1.285714 Total energy: -286.164391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.164391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.284712 (E_RNA) where: Base-Base interactions energy: -212.819 where: short stacking energy: -81.114 Base-Backbone interact. energy: -0.779 local terms energy: -72.687218 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -10.694 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -288.194751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.194751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.255453 (E_RNA) where: Base-Base interactions energy: -202.120 where: short stacking energy: -78.660 Base-Backbone interact. energy: -0.301 local terms energy: -85.833907 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -22.076 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: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -339.759976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.759976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.127880 (E_RNA) where: Base-Base interactions energy: -239.244 where: short stacking energy: -99.762 Base-Backbone interact. energy: -0.684 local terms energy: -100.199035 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -21.591 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: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -329.295234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.295234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.423703 (E_RNA) where: Base-Base interactions energy: -233.716 where: short stacking energy: -97.119 Base-Backbone interact. energy: -0.618 local terms energy: -95.089712 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -24.150 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: 487 Temperature: 1.028571 Total energy: -317.870350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.870350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.005222 (E_RNA) where: Base-Base interactions energy: -224.026 where: short stacking energy: -91.390 Base-Backbone interact. energy: -1.500 local terms energy: -92.478802 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -22.074 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: 6 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -323.917494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.917494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.978555 (E_RNA) where: Base-Base interactions energy: -238.624 where: short stacking energy: -89.338 Base-Backbone interact. energy: 2.679 local terms energy: -88.033588 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -22.434 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: 2 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -284.014687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.014687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.228439 (E_RNA) where: Base-Base interactions energy: -202.121 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.382 local terms energy: -81.725684 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -17.984 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: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -301.606613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.606613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.629329 (E_RNA) where: Base-Base interactions energy: -214.375 where: short stacking energy: -85.573 Base-Backbone interact. energy: -0.747 local terms energy: -86.507047 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -286.364957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.364957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.403717 (E_RNA) where: Base-Base interactions energy: -204.050 where: short stacking energy: -81.065 Base-Backbone interact. energy: -1.394 local terms energy: -80.959276 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -17.917 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: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -288.326841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.326841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.785785 (E_RNA) where: Base-Base interactions energy: -202.048 where: short stacking energy: -73.919 Base-Backbone interact. energy: 0.021 local terms energy: -86.758436 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -330.177859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.177859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.189404 (E_RNA) where: Base-Base interactions energy: -239.773 where: short stacking energy: -94.355 Base-Backbone interact. energy: -0.197 local terms energy: -90.219254 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -23.398 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: 5 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -321.202943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.202943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.257755 (E_RNA) where: Base-Base interactions energy: -222.866 where: short stacking energy: -91.497 Base-Backbone interact. energy: -0.451 local terms energy: -97.941372 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -315.823058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.823058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.859775 (E_RNA) where: Base-Base interactions energy: -230.299 where: short stacking energy: -91.842 Base-Backbone interact. energy: -0.381 local terms energy: -85.179741 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -313.695672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.695672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.960355 (E_RNA) where: Base-Base interactions energy: -230.005 where: short stacking energy: -86.869 Base-Backbone interact. energy: 0.176 local terms energy: -84.130826 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -21.155 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: 488 Temperature: 1.157143 Total energy: -287.742435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.742435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.131007 (E_RNA) where: Base-Base interactions energy: -206.312 where: short stacking energy: -71.915 Base-Backbone interact. energy: 1.052 local terms energy: -82.870350 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -290.665131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.665131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.874072 (E_RNA) where: Base-Base interactions energy: -196.946 where: short stacking energy: -71.120 Base-Backbone interact. energy: -1.413 local terms energy: -92.515241 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -19.483 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: 1 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -296.732087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.732087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.044352 (E_RNA) where: Base-Base interactions energy: -210.359 where: short stacking energy: -76.618 Base-Backbone interact. energy: -0.358 local terms energy: -86.326408 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -18.597 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: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -269.113450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.113450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.284822 (E_RNA) where: Base-Base interactions energy: -211.178 where: short stacking energy: -78.997 Base-Backbone interact. energy: -1.161 local terms energy: -56.946310 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -5.042 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -14.646 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: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -336.001831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.001831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.017283 (E_RNA) where: Base-Base interactions energy: -233.330 where: short stacking energy: -95.749 Base-Backbone interact. energy: -1.243 local terms energy: -101.443738 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -24.236 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: 6 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -324.830632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.830632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.987888 (E_RNA) where: Base-Base interactions energy: -234.949 where: short stacking energy: -96.926 Base-Backbone interact. energy: 0.671 local terms energy: -90.709148 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -21.084 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: 5 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -313.719851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.719851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.896842 (E_RNA) where: Base-Base interactions energy: -225.415 where: short stacking energy: -82.172 Base-Backbone interact. energy: -0.620 local terms energy: -87.862110 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -21.565 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: 489 Temperature: 1.092857 Total energy: -318.230717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.230717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.369793 (E_RNA) where: Base-Base interactions energy: -228.523 where: short stacking energy: -88.202 Base-Backbone interact. energy: -0.267 local terms energy: -89.580629 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -26.192 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: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -300.497045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.497045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.533123 (E_RNA) where: Base-Base interactions energy: -223.183 where: short stacking energy: -74.519 Base-Backbone interact. energy: 1.755 local terms energy: -79.104704 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -296.099265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.099265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.167665 (E_RNA) where: Base-Base interactions energy: -209.693 where: short stacking energy: -79.006 Base-Backbone interact. energy: -1.040 local terms energy: -85.434133 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -301.230607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.230607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.463140 (E_RNA) where: Base-Base interactions energy: -211.753 where: short stacking energy: -78.032 Base-Backbone interact. energy: -0.920 local terms energy: -88.790745 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -20.591 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: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -267.342780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.342780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.441023 (E_RNA) where: Base-Base interactions energy: -196.848 where: short stacking energy: -70.956 Base-Backbone interact. energy: 1.362 local terms energy: -71.954498 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -18.922 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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -324.594744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.594744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.777585 (E_RNA) where: Base-Base interactions energy: -232.489 where: short stacking energy: -93.258 Base-Backbone interact. energy: -0.307 local terms energy: -91.981612 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -21.076 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: 8 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -329.103564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.103564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.140479 (E_RNA) where: Base-Base interactions energy: -236.339 where: short stacking energy: -92.800 Base-Backbone interact. energy: -0.066 local terms energy: -92.734900 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -23.103 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: 490 Temperature: 1.028571 Total energy: -303.236530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.236530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.348146 (E_RNA) where: Base-Base interactions energy: -218.650 where: short stacking energy: -82.697 Base-Backbone interact. energy: -0.589 local terms energy: -84.109206 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -21.577 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: 5 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -303.169789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.169789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.441986 (E_RNA) where: Base-Base interactions energy: -213.678 where: short stacking energy: -82.486 Base-Backbone interact. energy: -0.668 local terms energy: -89.095953 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -315.162012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.162012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.162012 (E_RNA) where: Base-Base interactions energy: -223.586 where: short stacking energy: -80.213 Base-Backbone interact. energy: -0.829 local terms energy: -90.746981 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -294.781160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.781160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.933625 (E_RNA) where: Base-Base interactions energy: -211.093 where: short stacking energy: -86.964 Base-Backbone interact. energy: 1.570 local terms energy: -85.411234 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -23.310 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: 1 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -270.679933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.679933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.741680 (E_RNA) where: Base-Base interactions energy: -193.306 where: short stacking energy: -78.302 Base-Backbone interact. energy: -1.652 local terms energy: -75.783896 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -283.222811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.222811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.547165 (E_RNA) where: Base-Base interactions energy: -197.367 where: short stacking energy: -70.579 Base-Backbone interact. energy: -1.091 local terms energy: -85.089778 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -17.138 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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -323.092888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.092888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.113386 (E_RNA) where: Base-Base interactions energy: -232.827 where: short stacking energy: -93.823 Base-Backbone interact. energy: -0.388 local terms energy: -89.898331 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -25.784 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: 8 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -330.338767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.338767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.411407 (E_RNA) where: Base-Base interactions energy: -234.492 where: short stacking energy: -94.643 Base-Backbone interact. energy: 0.844 local terms energy: -96.763199 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -20.326 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: 491 Temperature: 1.028571 Total energy: -310.044329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.044329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.238766 (E_RNA) where: Base-Base interactions energy: -215.385 where: short stacking energy: -79.630 Base-Backbone interact. energy: -0.343 local terms energy: -94.510692 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -318.426421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.426421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.603679 (E_RNA) where: Base-Base interactions energy: -216.856 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.629 local terms energy: -101.118741 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -27.905 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: 5 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -299.742914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.742914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.809389 (E_RNA) where: Base-Base interactions energy: -219.668 where: short stacking energy: -85.621 Base-Backbone interact. energy: 1.621 local terms energy: -81.762849 where: bonds (distance) C4'-P energy: -9.824 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -21.872 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: 1 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -295.245509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.245509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.490956 (E_RNA) where: Base-Base interactions energy: -211.183 where: short stacking energy: -85.572 Base-Backbone interact. energy: -0.754 local terms energy: -83.553607 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -19.000 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: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -288.867619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.867619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.029332 (E_RNA) where: Base-Base interactions energy: -208.555 where: short stacking energy: -72.021 Base-Backbone interact. energy: -0.878 local terms energy: -79.596090 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -19.667 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: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -282.205051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.205051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.422512 (E_RNA) where: Base-Base interactions energy: -216.736 where: short stacking energy: -84.583 Base-Backbone interact. energy: -0.053 local terms energy: -65.633803 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -22.370 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: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -333.088236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.088236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.088236 (E_RNA) where: Base-Base interactions energy: -242.995 where: short stacking energy: -89.561 Base-Backbone interact. energy: -0.172 local terms energy: -89.921583 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -15.235 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: 6 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -328.676591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.676591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.734337 (E_RNA) where: Base-Base interactions energy: -229.531 where: short stacking energy: -93.376 Base-Backbone interact. energy: -1.051 local terms energy: -98.152620 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -22.476 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: 492 Temperature: 1.028571 Total energy: -326.165491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.165491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.253145 (E_RNA) where: Base-Base interactions energy: -233.791 where: short stacking energy: -93.672 Base-Backbone interact. energy: -0.592 local terms energy: -91.870781 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -20.616 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: 7 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -305.332521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.332521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.425924 (E_RNA) where: Base-Base interactions energy: -224.576 where: short stacking energy: -95.146 Base-Backbone interact. energy: -0.212 local terms energy: -80.637881 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -22.461 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: 1 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -315.309914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.309914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.600331 (E_RNA) where: Base-Base interactions energy: -223.298 where: short stacking energy: -86.054 Base-Backbone interact. energy: -0.047 local terms energy: -92.254746 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -24.980 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: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -288.034255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.034255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.123885 (E_RNA) where: Base-Base interactions energy: -202.998 where: short stacking energy: -78.267 Base-Backbone interact. energy: -0.840 local terms energy: -84.285867 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -23.426 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: 3 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -301.203278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.203278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.318761 (E_RNA) where: Base-Base interactions energy: -217.699 where: short stacking energy: -78.677 Base-Backbone interact. energy: 0.139 local terms energy: -83.758238 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -18.250 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: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -290.982129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.982129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.019092 (E_RNA) where: Base-Base interactions energy: -216.168 where: short stacking energy: -82.545 Base-Backbone interact. energy: -0.701 local terms energy: -74.150330 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -320.464649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.464649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.533013 (E_RNA) where: Base-Base interactions energy: -228.330 where: short stacking energy: -80.104 Base-Backbone interact. energy: -0.465 local terms energy: -91.737177 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -20.334 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: 2 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -334.923842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.923842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.981290 (E_RNA) where: Base-Base interactions energy: -231.562 where: short stacking energy: -94.056 Base-Backbone interact. energy: -1.247 local terms energy: -102.172141 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -337.242347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.242347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.269321 (E_RNA) where: Base-Base interactions energy: -242.696 where: short stacking energy: -100.431 Base-Backbone interact. energy: -1.675 local terms energy: -92.898370 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -20.001 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: 1 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -321.645808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.645808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.744080 (E_RNA) where: Base-Base interactions energy: -234.422 where: short stacking energy: -94.024 Base-Backbone interact. energy: -0.094 local terms energy: -87.228375 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -25.116 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: 7 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -303.226538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.226538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.347605 (E_RNA) where: Base-Base interactions energy: -221.962 where: short stacking energy: -79.181 Base-Backbone interact. energy: -0.385 local terms energy: -81.000817 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -18.185 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: 3 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -300.878415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.878415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.001297 (E_RNA) where: Base-Base interactions energy: -216.156 where: short stacking energy: -77.107 Base-Backbone interact. energy: -0.719 local terms energy: -84.126627 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -18.971 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: 5 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -290.770585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.770585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.978069 (E_RNA) where: Base-Base interactions energy: -213.707 where: short stacking energy: -81.019 Base-Backbone interact. energy: -0.687 local terms energy: -76.583991 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -20.846 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: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -288.700643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.700643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.980957 (E_RNA) where: Base-Base interactions energy: -196.790 where: short stacking energy: -83.004 Base-Backbone interact. energy: 0.334 local terms energy: -92.524623 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -19.913 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: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -331.678887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.678887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.712767 (E_RNA) where: Base-Base interactions energy: -230.618 where: short stacking energy: -93.745 Base-Backbone interact. energy: -0.857 local terms energy: -100.237946 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -25.736 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: 8 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -324.712309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.712309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.783501 (E_RNA) where: Base-Base interactions energy: -239.770 where: short stacking energy: -85.880 Base-Backbone interact. energy: -0.230 local terms energy: -84.783538 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -330.135868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.135868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.463943 (E_RNA) where: Base-Base interactions energy: -232.014 where: short stacking energy: -94.479 Base-Backbone interact. energy: -0.316 local terms energy: -98.133818 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -23.884 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: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -298.608168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.608168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.825765 (E_RNA) where: Base-Base interactions energy: -216.768 where: short stacking energy: -82.416 Base-Backbone interact. energy: -0.625 local terms energy: -81.432316 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -16.973 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: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -289.866023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.866023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.889530 (E_RNA) where: Base-Base interactions energy: -208.546 where: short stacking energy: -80.910 Base-Backbone interact. energy: -1.431 local terms energy: -79.913276 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -14.398 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: 3 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -307.538515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.538515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.654514 (E_RNA) where: Base-Base interactions energy: -234.672 where: short stacking energy: -90.644 Base-Backbone interact. energy: -0.262 local terms energy: -72.721182 where: bonds (distance) C4'-P energy: -10.323 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -21.103 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: 4 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -281.537405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.537405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.868036 (E_RNA) where: Base-Base interactions energy: -198.572 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.210 local terms energy: -83.086009 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -22.022 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: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -276.008451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.008451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.159104 (E_RNA) where: Base-Base interactions energy: -205.073 where: short stacking energy: -83.008 Base-Backbone interact. energy: -0.787 local terms energy: -70.299227 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -22.857 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: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -333.833760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.833760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.858407 (E_RNA) where: Base-Base interactions energy: -245.404 where: short stacking energy: -102.727 Base-Backbone interact. energy: -1.430 local terms energy: -87.024495 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -23.819 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: 8 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -322.534185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.534185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.878962 (E_RNA) where: Base-Base interactions energy: -223.938 where: short stacking energy: -88.062 Base-Backbone interact. energy: -0.606 local terms energy: -98.334798 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -20.468 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: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -326.827068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.827068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.863240 (E_RNA) where: Base-Base interactions energy: -231.260 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.595 local terms energy: -95.008131 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -26.000 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: 495 Temperature: 1.092857 Total energy: -300.334216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.334216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.411042 (E_RNA) where: Base-Base interactions energy: -209.655 where: short stacking energy: -76.062 Base-Backbone interact. energy: -1.310 local terms energy: -89.445581 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -15.325 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: 6 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -304.444616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.444616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.507607 (E_RNA) where: Base-Base interactions energy: -222.950 where: short stacking energy: -84.172 Base-Backbone interact. energy: -0.819 local terms energy: -80.738676 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -292.002860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.002860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.193629 (E_RNA) where: Base-Base interactions energy: -205.048 where: short stacking energy: -82.184 Base-Backbone interact. energy: -0.847 local terms energy: -86.299520 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -309.198648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.198648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.285242 (E_RNA) where: Base-Base interactions energy: -226.922 where: short stacking energy: -84.323 Base-Backbone interact. energy: -0.969 local terms energy: -81.394957 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -277.616239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.616239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.839249 (E_RNA) where: Base-Base interactions energy: -201.714 where: short stacking energy: -78.642 Base-Backbone interact. energy: -1.039 local terms energy: -75.086438 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -332.132095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.132095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.324129 (E_RNA) where: Base-Base interactions energy: -235.628 where: short stacking energy: -89.809 Base-Backbone interact. energy: -0.731 local terms energy: -95.964941 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -321.236913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.236913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.399225 (E_RNA) where: Base-Base interactions energy: -227.191 where: short stacking energy: -94.602 Base-Backbone interact. energy: -0.512 local terms energy: -93.696458 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -25.636 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: 1 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -331.231782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.231782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.365088 (E_RNA) where: Base-Base interactions energy: -232.033 where: short stacking energy: -100.456 Base-Backbone interact. energy: -0.275 local terms energy: -99.057065 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -25.220 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: 7 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -317.222268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.222268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.276051 (E_RNA) where: Base-Base interactions energy: -221.463 where: short stacking energy: -90.300 Base-Backbone interact. energy: -0.506 local terms energy: -95.307666 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -303.778618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.778618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.884853 (E_RNA) where: Base-Base interactions energy: -225.838 where: short stacking energy: -87.028 Base-Backbone interact. energy: -0.756 local terms energy: -77.291181 where: bonds (distance) C4'-P energy: -5.694 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -311.896242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.896242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.547674 (E_RNA) where: Base-Base interactions energy: -218.170 where: short stacking energy: -89.658 Base-Backbone interact. energy: -0.603 local terms energy: -93.773920 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -20.695 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: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -283.716895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.716895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.867293 (E_RNA) where: Base-Base interactions energy: -208.682 where: short stacking energy: -77.784 Base-Backbone interact. energy: -0.341 local terms energy: -74.844160 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -263.811865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.811865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.870318 (E_RNA) where: Base-Base interactions energy: -194.422 where: short stacking energy: -70.748 Base-Backbone interact. energy: -0.816 local terms energy: -68.631973 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -17.968 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: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -342.028305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.028305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.029293 (E_RNA) where: Base-Base interactions energy: -240.387 where: short stacking energy: -98.955 Base-Backbone interact. energy: -0.457 local terms energy: -101.185008 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -21.509 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: 1 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -330.517883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.517883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.687959 (E_RNA) where: Base-Base interactions energy: -241.551 where: short stacking energy: -101.596 Base-Backbone interact. energy: 0.686 local terms energy: -89.823319 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -312.773109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.773109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.883694 (E_RNA) where: Base-Base interactions energy: -222.964 where: short stacking energy: -98.801 Base-Backbone interact. energy: -1.530 local terms energy: -88.389249 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -25.147 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: 7 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -312.285341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.285341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.337293 (E_RNA) where: Base-Base interactions energy: -221.116 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.708 local terms energy: -90.513163 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -22.052 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: 497 Temperature: 1.157143 Total energy: -316.352551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.352551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.493820 (E_RNA) where: Base-Base interactions energy: -229.999 where: short stacking energy: -89.271 Base-Backbone interact. energy: -0.528 local terms energy: -85.967397 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -22.645 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: 4 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -313.675068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.675068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.333645 (E_RNA) where: Base-Base interactions energy: -222.486 where: short stacking energy: -89.778 Base-Backbone interact. energy: -0.343 local terms energy: -91.504782 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -278.776700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.776700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.778882 (E_RNA) where: Base-Base interactions energy: -207.218 where: short stacking energy: -76.731 Base-Backbone interact. energy: -0.160 local terms energy: -71.401539 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -19.813 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: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -255.660898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.660898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.726368 (E_RNA) where: Base-Base interactions energy: -192.115 where: short stacking energy: -76.051 Base-Backbone interact. energy: -0.796 local terms energy: -62.815402 where: bonds (distance) C4'-P energy: -8.894 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -15.367 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: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -342.342755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.342755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.428269 (E_RNA) where: Base-Base interactions energy: -240.610 where: short stacking energy: -100.614 Base-Backbone interact. energy: -0.826 local terms energy: -100.992890 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -23.048 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: 1 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -327.543992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.543992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.770166 (E_RNA) where: Base-Base interactions energy: -234.704 where: short stacking energy: -94.310 Base-Backbone interact. energy: -0.562 local terms energy: -92.504515 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -24.653 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: 2 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -307.555074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.555074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.822943 (E_RNA) where: Base-Base interactions energy: -219.227 where: short stacking energy: -93.483 Base-Backbone interact. energy: -0.533 local terms energy: -88.062791 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -23.534 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: 7 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -308.395678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.395678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.549395 (E_RNA) where: Base-Base interactions energy: -227.006 where: short stacking energy: -81.428 Base-Backbone interact. energy: -0.305 local terms energy: -81.238572 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -19.268 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: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -306.194658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.194658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.396643 (E_RNA) where: Base-Base interactions energy: -211.939 where: short stacking energy: -88.091 Base-Backbone interact. energy: -0.640 local terms energy: -93.817682 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -297.749027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.749027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.847985 (E_RNA) where: Base-Base interactions energy: -219.586 where: short stacking energy: -86.312 Base-Backbone interact. energy: -1.276 local terms energy: -76.985597 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -293.437087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.437087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.572794 (E_RNA) where: Base-Base interactions energy: -212.423 where: short stacking energy: -75.349 Base-Backbone interact. energy: -0.896 local terms energy: -80.253256 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -14.003 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: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -283.566720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.566720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.612972 (E_RNA) where: Base-Base interactions energy: -210.570 where: short stacking energy: -73.170 Base-Backbone interact. energy: -0.118 local terms energy: -72.924309 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -17.349 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: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -331.431744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.431744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.500885 (E_RNA) where: Base-Base interactions energy: -234.562 where: short stacking energy: -93.971 Base-Backbone interact. energy: -1.139 local terms energy: -95.799549 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -321.233231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.233231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.427122 (E_RNA) where: Base-Base interactions energy: -231.519 where: short stacking energy: -88.930 Base-Backbone interact. energy: -0.968 local terms energy: -88.939853 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -22.917 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: 1 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -326.189517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.189517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.242796 (E_RNA) where: Base-Base interactions energy: -239.683 where: short stacking energy: -100.124 Base-Backbone interact. energy: 0.037 local terms energy: -86.596524 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -296.871772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.871772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.969649 (E_RNA) where: Base-Base interactions energy: -211.874 where: short stacking energy: -81.230 Base-Backbone interact. energy: 0.460 local terms energy: -85.555372 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -21.763 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: 7 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -298.289720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.289720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.780468 (E_RNA) where: Base-Base interactions energy: -217.228 where: short stacking energy: -85.319 Base-Backbone interact. energy: -0.281 local terms energy: -81.271246 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -275.452031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.452031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.765159 (E_RNA) where: Base-Base interactions energy: -192.314 where: short stacking energy: -68.247 Base-Backbone interact. energy: -1.128 local terms energy: -82.323800 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -16.478 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: 499 Temperature: 1.285714 Total energy: -298.411593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.411593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.553513 (E_RNA) where: Base-Base interactions energy: -215.843 where: short stacking energy: -77.456 Base-Backbone interact. energy: -0.912 local terms energy: -81.798726 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -266.908542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.908542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.276409 (E_RNA) where: Base-Base interactions energy: -208.931 where: short stacking energy: -75.960 Base-Backbone interact. energy: 0.043 local terms energy: -58.389268 where: bonds (distance) C4'-P energy: -6.251 bonds (distance) P-C4' energy: -8.775 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -15.270 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: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -340.929751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.929751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.977215 (E_RNA) where: Base-Base interactions energy: -241.675 where: short stacking energy: -97.822 Base-Backbone interact. energy: -1.170 local terms energy: -98.132001 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -24.087 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: 8 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -317.944417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.944417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.221260 (E_RNA) where: Base-Base interactions energy: -221.377 where: short stacking energy: -95.410 Base-Backbone interact. energy: -0.860 local terms energy: -95.983905 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -330.432380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.432380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.563116 (E_RNA) where: Base-Base interactions energy: -235.795 where: short stacking energy: -91.598 Base-Backbone interact. energy: -0.731 local terms energy: -94.036996 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -321.260089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.260089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.376447 (E_RNA) where: Base-Base interactions energy: -231.222 where: short stacking energy: -93.007 Base-Backbone interact. energy: -0.344 local terms energy: -89.811094 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -23.196 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: 500 Temperature: 1.157143 Total energy: -301.510233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.510233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.691920 (E_RNA) where: Base-Base interactions energy: -232.439 where: short stacking energy: -82.282 Base-Backbone interact. energy: 0.703 local terms energy: -69.955810 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -20.016 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: 500 Temperature: 1.221429 Total energy: -273.565891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.565891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.638647 (E_RNA) where: Base-Base interactions energy: -203.198 where: short stacking energy: -75.174 Base-Backbone interact. energy: -0.667 local terms energy: -69.773149 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -275.624920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.624920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.635005 (E_RNA) where: Base-Base interactions energy: -204.420 where: short stacking energy: -79.103 Base-Backbone interact. energy: -0.215 local terms energy: -71.000273 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -6.690 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -15.983 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: 500 Temperature: 1.350000 Total energy: -272.906852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.906852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.981125 (E_RNA) where: Base-Base interactions energy: -200.855 where: short stacking energy: -68.543 Base-Backbone interact. energy: -0.209 local terms energy: -71.916857 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -21.371 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: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -334.532636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.532636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.602145 (E_RNA) where: Base-Base interactions energy: -235.732 where: short stacking energy: -99.620 Base-Backbone interact. energy: -0.892 local terms energy: -97.978043 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -332.041535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.041535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.136971 (E_RNA) where: Base-Base interactions energy: -236.374 where: short stacking energy: -91.920 Base-Backbone interact. energy: -1.066 local terms energy: -94.696743 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -23.116 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: 8 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -311.951807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.951807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.215129 (E_RNA) where: Base-Base interactions energy: -223.311 where: short stacking energy: -86.067 Base-Backbone interact. energy: -0.781 local terms energy: -88.123202 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -22.374 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: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -315.972068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.972068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.116697 (E_RNA) where: Base-Base interactions energy: -229.496 where: short stacking energy: -90.839 Base-Backbone interact. energy: -0.478 local terms energy: -86.142004 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -20.604 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: 4 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -318.276197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.276197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.509209 (E_RNA) where: Base-Base interactions energy: -223.759 where: short stacking energy: -97.133 Base-Backbone interact. energy: -0.800 local terms energy: -93.950038 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -23.707 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: 3 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -282.672079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.672079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.695797 (E_RNA) where: Base-Base interactions energy: -209.480 where: short stacking energy: -78.021 Base-Backbone interact. energy: -0.337 local terms energy: -72.878837 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -14.893 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: 5 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -270.865412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.865412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.921930 (E_RNA) where: Base-Base interactions energy: -202.480 where: short stacking energy: -73.027 Base-Backbone interact. energy: -0.922 local terms energy: -67.519114 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -302.218563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.218563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.901478 (E_RNA) where: Base-Base interactions energy: -220.867 where: short stacking energy: -84.103 Base-Backbone interact. energy: 3.027 local terms energy: -85.061242 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1753697 moves confirmed later: 1946474 all moves confirmed: 3700171 percent of confirmed moves: 4.625214 current total energy: -318.879820 recalc. total energy: -318.879820 replica 1 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 1456150 moves confirmed later: 1604816 all moves confirmed: 3060966 percent of confirmed moves: 3.826208 current total energy: -299.792034 recalc. total energy: -299.792034 replica 7 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 1453136 moves confirmed later: 1613804 all moves confirmed: 3066940 percent of confirmed moves: 3.833675 current total energy: -290.432012 recalc. total energy: -290.432012 replica 8 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 1495598 moves confirmed later: 1657525 all moves confirmed: 3153123 percent of confirmed moves: 3.941404 current total energy: -287.628231 recalc. total energy: -287.628231 replica 4 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 1495907 moves confirmed later: 1662559 all moves confirmed: 3158466 percent of confirmed moves: 3.948082 current total energy: -298.225936 recalc. total energy: -298.225936 replica 3 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 1642321 moves confirmed later: 1843942 all moves confirmed: 3486263 percent of confirmed moves: 4.357829 current total energy: -253.974306 recalc. total energy: -253.974306 replica 6 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 1478740 moves confirmed later: 1639281 all moves confirmed: 3118021 percent of confirmed moves: 3.897526 current total energy: -239.251308 recalc. total energy: -239.251308 replica 5 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 1362056 moves confirmed later: 1491987 all moves confirmed: 2854043 percent of confirmed moves: 3.567554 current total energy: -230.944587 recalc. total energy: -230.944587 out arg RESULTS//1/Viral_RNA_Psedoknot-6b92af7e_01 Time of doing 800000 iterations: 2231.936 seconds