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-ef23c7cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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-ef23c7cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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-ef23c7cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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-ef23c7cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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-ef23c7cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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-ef23c7cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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-ef23c7cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/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-ef23c7cc/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-ef23c7cc/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 28 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -50.071826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.497626 (E_RNA) where: Base-Base interactions energy: -72.108 where: short stacking energy: -64.439 Base-Backbone interact. energy: -0.827 local terms energy: -69.562716 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 92.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -85.345659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.345659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.249406 (E_RNA) where: Base-Base interactions energy: -65.106 where: short stacking energy: -42.366 Base-Backbone interact. energy: -0.314 local terms energy: -78.829207 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 58.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -112.676502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.676502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.924737 (E_RNA) where: Base-Base interactions energy: -76.029 where: short stacking energy: -40.248 Base-Backbone interact. energy: 0.169 local terms energy: -67.064538 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 30.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -41.572273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.572273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.311399 (E_RNA) where: Base-Base interactions energy: -54.396 where: short stacking energy: -47.042 Base-Backbone interact. energy: -0.226 local terms energy: -71.690311 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 84.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -36.194575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.194575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.969168 (E_RNA) where: Base-Base interactions energy: -42.272 where: short stacking energy: -28.839 Base-Backbone interact. energy: 0.663 local terms energy: -66.359634 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 71.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -36.914075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.914075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.690990 (E_RNA) where: Base-Base interactions energy: -26.167 where: short stacking energy: -25.559 Base-Backbone interact. energy: -0.104 local terms energy: -71.419455 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 60.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -21.544610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.544610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.190801 (E_RNA) where: Base-Base interactions energy: -19.734 where: short stacking energy: -18.909 Base-Backbone interact. energy: -0.344 local terms energy: -59.112841 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: 6.197 Dist. restrs. and SS energy: 57.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -64.985590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.985590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.352094 (E_RNA) where: Base-Base interactions energy: -42.496 where: short stacking energy: -20.432 Base-Backbone interact. energy: -1.343 local terms energy: -42.512972 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -8.699 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: 1.738 Dist. restrs. and SS energy: 21.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -136.216920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.216920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.478901 (E_RNA) where: Base-Base interactions energy: -94.805 where: short stacking energy: -44.344 Base-Backbone interact. energy: -0.600 local terms energy: -59.073859 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 18.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -200.834359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.834359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.468951 (E_RNA) where: Base-Base interactions energy: -134.324 where: short stacking energy: -48.206 Base-Backbone interact. energy: -0.709 local terms energy: -75.435384 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -141.542446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.542446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.567434 (E_RNA) where: Base-Base interactions energy: -93.048 where: short stacking energy: -36.929 Base-Backbone interact. energy: 0.815 local terms energy: -73.334207 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 24.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -94.714070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.714070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.099069 (E_RNA) where: Base-Base interactions energy: -73.255 where: short stacking energy: -40.666 Base-Backbone interact. energy: 0.934 local terms energy: -63.777793 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 41.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -115.967284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.967284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.065240 (E_RNA) where: Base-Base interactions energy: -88.127 where: short stacking energy: -38.696 Base-Backbone interact. energy: 0.316 local terms energy: -62.254841 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: 1.289 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 34.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -79.856659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.856659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.760237 (E_RNA) where: Base-Base interactions energy: -48.291 where: short stacking energy: -16.280 Base-Backbone interact. energy: -0.427 local terms energy: -55.042289 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: 3.082 Dist. restrs. and SS energy: 23.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -96.873573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.873573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.856970 (E_RNA) where: Base-Base interactions energy: -59.186 where: short stacking energy: -32.886 Base-Backbone interact. energy: -0.179 local terms energy: -55.492244 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 17.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -114.011447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.011447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.386860 (E_RNA) where: Base-Base interactions energy: -62.356 where: short stacking energy: -26.639 Base-Backbone interact. energy: -0.227 local terms energy: -68.803445 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 17.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -241.712738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.712738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.167338 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -53.695 Base-Backbone interact. energy: -0.909 local terms energy: -82.199438 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -176.949885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.949885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.379256 (E_RNA) where: Base-Base interactions energy: -120.356 where: short stacking energy: -55.026 Base-Backbone interact. energy: 0.563 local terms energy: -63.586114 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -217.054453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.054453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.927086 (E_RNA) where: Base-Base interactions energy: -150.708 where: short stacking energy: -67.115 Base-Backbone interact. energy: -0.501 local terms energy: -73.718683 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -2.248 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -108.341510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.341510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.863200 (E_RNA) where: Base-Base interactions energy: -92.624 where: short stacking energy: -23.482 Base-Backbone interact. energy: -1.380 local terms energy: -46.859331 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -6.488 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: 2.811 Dist. restrs. and SS energy: 32.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -122.098054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.098054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.798610 (E_RNA) where: Base-Base interactions energy: -59.810 where: short stacking energy: -41.984 Base-Backbone interact. energy: -0.390 local terms energy: -74.598461 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 12.701 (S_DIST_RNA) chem. 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: 7 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -115.717532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.717532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.642834 (E_RNA) where: Base-Base interactions energy: -81.984 where: short stacking energy: -25.236 Base-Backbone interact. energy: -0.111 local terms energy: -47.547924 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: 4.225 Dist. restrs. and SS energy: 13.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -118.344800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.344800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.215762 (E_RNA) where: Base-Base interactions energy: -82.202 where: short stacking energy: -16.254 Base-Backbone interact. energy: -1.903 local terms energy: -44.111281 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -6.066 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: 5.644 Dist. restrs. and SS energy: 9.871 (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: 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: 6 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -141.082794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.082794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.123617 (E_RNA) where: Base-Base interactions energy: -93.788 where: short stacking energy: -50.779 Base-Backbone interact. energy: -0.442 local terms energy: -61.893690 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 15.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 7 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -139.858997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.858997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.240582 (E_RNA) where: Base-Base interactions energy: -90.209 where: short stacking energy: -37.221 Base-Backbone interact. energy: -3.537 local terms energy: -62.494508 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 16.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -126.193105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.193105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.047990 (E_RNA) where: Base-Base interactions energy: -80.115 where: short stacking energy: -33.558 Base-Backbone interact. energy: 0.898 local terms energy: -57.830335 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -9.673 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 10.855 (S_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: 1 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -185.530517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.530517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.284359 (E_RNA) where: Base-Base interactions energy: -115.924 where: short stacking energy: -46.363 Base-Backbone interact. energy: 0.081 local terms energy: -77.441472 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -176.576549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.576549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.601699 (E_RNA) where: Base-Base interactions energy: -112.605 where: short stacking energy: -40.533 Base-Backbone interact. energy: -0.348 local terms energy: -72.648664 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 9.025 (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: 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: 8 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -122.544904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.544904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.641546 (E_RNA) where: Base-Base interactions energy: -83.953 where: short stacking energy: -40.019 Base-Backbone interact. energy: -0.554 local terms energy: -46.134666 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -8.884 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -111.069187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.069187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.373929 (E_RNA) where: Base-Base interactions energy: -77.047 where: short stacking energy: -32.781 Base-Backbone interact. energy: -0.516 local terms energy: -49.810811 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 16.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 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: 1 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -201.536625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.536625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.119268 (E_RNA) where: Base-Base interactions energy: -137.610 where: short stacking energy: -53.439 Base-Backbone interact. energy: -0.393 local terms energy: -75.115702 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 11.583 (S_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: 6 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -177.997079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.997079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.648997 (E_RNA) where: Base-Base interactions energy: -122.224 where: short stacking energy: -43.123 Base-Backbone interact. energy: -0.596 local terms energy: -64.828781 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -126.022540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.022540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.193873 (E_RNA) where: Base-Base interactions energy: -71.054 where: short stacking energy: -33.824 Base-Backbone interact. energy: -0.134 local terms energy: -65.006207 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 10.171 (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: 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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -127.109729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.109729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.663847 (E_RNA) where: Base-Base interactions energy: -81.985 where: short stacking energy: -36.704 Base-Backbone interact. energy: -1.518 local terms energy: -52.160826 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -6.620 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 8.554 (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: 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: 4 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -211.776151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.776151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.840581 (E_RNA) where: Base-Base interactions energy: -145.225 where: short stacking energy: -46.367 Base-Backbone interact. energy: -0.047 local terms energy: -70.568454 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 4.064 (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: 1 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -184.720114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.720114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.424125 (E_RNA) where: Base-Base interactions energy: -133.824 where: short stacking energy: -48.506 Base-Backbone interact. energy: -0.676 local terms energy: -62.924280 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 12.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -175.750366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.750366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.408488 (E_RNA) where: Base-Base interactions energy: -111.643 where: short stacking energy: -40.568 Base-Backbone interact. energy: -0.460 local terms energy: -68.305790 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -138.564983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.564983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.260724 (E_RNA) where: Base-Base interactions energy: -90.751 where: short stacking energy: -45.738 Base-Backbone interact. energy: -0.357 local terms energy: -54.153464 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -9.599 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 6.696 (S_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: 8 Temperature: 1.285714 Total energy: -158.123057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.123057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.954121 (E_RNA) where: Base-Base interactions energy: -107.628 where: short stacking energy: -44.943 Base-Backbone interact. energy: 0.275 local terms energy: -57.601255 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -1.617 tors. eta vs tors. theta energy: -6.178 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -102.771460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.771460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.512366 (E_RNA) where: Base-Base interactions energy: -66.790 where: short stacking energy: -15.482 Base-Backbone interact. energy: -0.360 local terms energy: -41.362861 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -5.778 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: 7.156 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 4 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -215.847179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.847179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.580768 (E_RNA) where: Base-Base interactions energy: -150.638 where: short stacking energy: -60.653 Base-Backbone interact. energy: -0.355 local terms energy: -65.587529 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -217.315193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.315193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.689558 (E_RNA) where: Base-Base interactions energy: -141.377 where: short stacking energy: -57.855 Base-Backbone interact. energy: 2.577 local terms energy: -82.889571 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 4.374 (S_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: 9 Temperature: 1.157143 Total energy: -186.901394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.901394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.820702 (E_RNA) where: Base-Base interactions energy: -123.423 where: short stacking energy: -40.839 Base-Backbone interact. energy: -0.624 local terms energy: -71.773753 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -180.095274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.095274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.899389 (E_RNA) where: Base-Base interactions energy: -119.881 where: short stacking energy: -51.138 Base-Backbone interact. energy: 1.057 local terms energy: -66.075436 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -128.501243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.501243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.700163 (E_RNA) where: Base-Base interactions energy: -76.571 where: short stacking energy: -26.738 Base-Backbone interact. energy: -0.220 local terms energy: -55.909212 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -135.684939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.684939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.137061 (E_RNA) where: Base-Base interactions energy: -105.268 where: short stacking energy: -34.156 Base-Backbone interact. energy: -0.310 local terms energy: -33.558949 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -0.900 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 6 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -264.084466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.084466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.638590 (E_RNA) where: Base-Base interactions energy: -192.645 where: short stacking energy: -68.304 Base-Backbone interact. energy: 0.178 local terms energy: -76.171587 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -10.540 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: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -212.574168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.574168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.312601 (E_RNA) where: Base-Base interactions energy: -144.709 where: short stacking energy: -44.924 Base-Backbone interact. energy: -0.386 local terms energy: -68.217636 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -6.487 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: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -177.176475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.176475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.073466 (E_RNA) where: Base-Base interactions energy: -110.674 where: short stacking energy: -49.297 Base-Backbone interact. energy: -0.418 local terms energy: -73.981387 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 7.897 (S_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: 10 Temperature: 1.221429 Total energy: -162.457048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.457048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.268680 (E_RNA) where: Base-Base interactions energy: -103.999 where: short stacking energy: -36.122 Base-Backbone interact. energy: -1.400 local terms energy: -64.869347 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -0.074 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -171.516458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.516458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.794089 (E_RNA) where: Base-Base interactions energy: -104.627 where: short stacking energy: -55.942 Base-Backbone interact. energy: -0.551 local terms energy: -70.615499 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -124.416870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.416870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.941717 (E_RNA) where: Base-Base interactions energy: -79.084 where: short stacking energy: -41.741 Base-Backbone interact. energy: 0.786 local terms energy: -55.644066 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 6 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -268.689847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.689847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.332814 (E_RNA) where: Base-Base interactions energy: -197.441 where: short stacking energy: -78.075 Base-Backbone interact. energy: 0.381 local terms energy: -81.272725 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -12.901 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. 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: 4 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -241.195248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.195248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.812662 (E_RNA) where: Base-Base interactions energy: -172.257 where: short stacking energy: -57.818 Base-Backbone interact. energy: 0.197 local terms energy: -69.752048 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -172.794114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.794114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.396141 (E_RNA) where: Base-Base interactions energy: -119.438 where: short stacking energy: -53.757 Base-Backbone interact. energy: -0.190 local terms energy: -58.768391 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -159.414005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.414005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.096032 (E_RNA) where: Base-Base interactions energy: -115.442 where: short stacking energy: -40.875 Base-Backbone interact. energy: -1.334 local terms energy: -51.320037 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -1.367 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -142.515700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.515700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.062585 (E_RNA) where: Base-Base interactions energy: -98.908 where: short stacking energy: -30.650 Base-Backbone interact. energy: -0.456 local terms energy: -56.698678 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 13.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -145.007998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.007998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.503219 (E_RNA) where: Base-Base interactions energy: -81.694 where: short stacking energy: -45.668 Base-Backbone interact. energy: -0.203 local terms energy: -71.606476 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 8.495 (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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -272.358916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.358916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.829209 (E_RNA) where: Base-Base interactions energy: -191.773 where: short stacking energy: -74.864 Base-Backbone interact. energy: 0.243 local terms energy: -86.299456 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -253.289686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.289686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.422679 (E_RNA) where: Base-Base interactions energy: -180.351 where: short stacking energy: -59.309 Base-Backbone interact. energy: -0.650 local terms energy: -76.421487 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 4.133 (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: 12 Temperature: 1.028571 Total energy: -251.234053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.234053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.790674 (E_RNA) where: Base-Base interactions energy: -176.331 where: short stacking energy: -73.215 Base-Backbone interact. energy: -0.487 local terms energy: -75.973235 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -10.978 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -224.605283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.605283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.475998 (E_RNA) where: Base-Base interactions energy: -152.551 where: short stacking energy: -57.400 Base-Backbone interact. energy: 0.956 local terms energy: -74.881166 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -4.350 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: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -196.307518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.307518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.372120 (E_RNA) where: Base-Base interactions energy: -139.285 where: short stacking energy: -55.086 Base-Backbone interact. energy: -0.794 local terms energy: -57.293509 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 1.065 (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: 7 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -222.276634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.276634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.685688 (E_RNA) where: Base-Base interactions energy: -153.629 where: short stacking energy: -56.214 Base-Backbone interact. energy: -0.449 local terms energy: -70.608271 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -9.984 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -183.717032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.717032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.855219 (E_RNA) where: Base-Base interactions energy: -127.706 where: short stacking energy: -53.160 Base-Backbone interact. energy: -0.958 local terms energy: -62.191156 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -3.657 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 7.138 (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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -147.277149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.277149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.369995 (E_RNA) where: Base-Base interactions energy: -98.269 where: short stacking energy: -36.738 Base-Backbone interact. energy: -1.210 local terms energy: -58.891365 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 11.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -270.645998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.645998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.835012 (E_RNA) where: Base-Base interactions energy: -196.427 where: short stacking energy: -70.227 Base-Backbone interact. energy: -0.377 local terms energy: -78.031608 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 4.189 (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: 4 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -254.054902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.054902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.072942 (E_RNA) where: Base-Base interactions energy: -187.071 where: short stacking energy: -70.146 Base-Backbone interact. energy: 0.193 local terms energy: -68.195303 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -253.674432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.674432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.857534 (E_RNA) where: Base-Base interactions energy: -180.871 where: short stacking energy: -74.386 Base-Backbone interact. energy: -0.267 local terms energy: -75.718899 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -229.411320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.411320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.381898 (E_RNA) where: Base-Base interactions energy: -167.641 where: short stacking energy: -54.505 Base-Backbone interact. energy: -0.175 local terms energy: -62.565515 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -198.614859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.614859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.613709 (E_RNA) where: Base-Base interactions energy: -140.751 where: short stacking energy: -55.650 Base-Backbone interact. energy: -0.253 local terms energy: -58.609745 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -196.929375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.929375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.326688 (E_RNA) where: Base-Base interactions energy: -133.944 where: short stacking energy: -44.714 Base-Backbone interact. energy: -1.248 local terms energy: -65.134284 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. 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: -189.183391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.183391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.697472 (E_RNA) where: Base-Base interactions energy: -143.339 where: short stacking energy: -62.259 Base-Backbone interact. energy: 0.710 local terms energy: -47.068660 where: bonds (distance) C4'-P energy: -8.967 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -9.408 flat angles P-C4'-P energy: -1.436 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -145.573523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.573523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.330879 (E_RNA) where: Base-Base interactions energy: -107.111 where: short stacking energy: -38.011 Base-Backbone interact. energy: 0.984 local terms energy: -53.204366 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -3.461 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 13.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -291.881143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.881143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.539446 (E_RNA) where: Base-Base interactions energy: -203.337 where: short stacking energy: -71.355 Base-Backbone interact. energy: -0.780 local terms energy: -90.422771 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -12.232 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -248.337313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.337313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.302957 (E_RNA) where: Base-Base interactions energy: -175.593 where: short stacking energy: -62.149 Base-Backbone interact. energy: -0.137 local terms energy: -73.573247 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -9.035 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -263.985111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.985111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.713721 (E_RNA) where: Base-Base interactions energy: -182.991 where: short stacking energy: -66.494 Base-Backbone interact. energy: -0.354 local terms energy: -83.369229 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -212.668782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.668782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.670452 (E_RNA) where: Base-Base interactions energy: -149.474 where: short stacking energy: -52.226 Base-Backbone interact. energy: -0.581 local terms energy: -63.615774 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -218.016645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.016645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.234441 (E_RNA) where: Base-Base interactions energy: -156.341 where: short stacking energy: -56.537 Base-Backbone interact. energy: -0.464 local terms energy: -64.429523 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -172.423827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.423827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.734702 (E_RNA) where: Base-Base interactions energy: -129.386 where: short stacking energy: -50.342 Base-Backbone interact. energy: 0.982 local terms energy: -51.331521 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -183.156015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.156015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.730610 (E_RNA) where: Base-Base interactions energy: -126.119 where: short stacking energy: -53.127 Base-Backbone interact. energy: -0.116 local terms energy: -66.495029 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 9.575 (S_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: 14 Temperature: 1.350000 Total energy: -127.635986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.635986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.305437 (E_RNA) where: Base-Base interactions energy: -88.696 where: short stacking energy: -25.679 Base-Backbone interact. energy: 0.241 local terms energy: -53.850532 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: 4.558 Dist. restrs. and SS energy: 14.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -296.830347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.830347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.486794 (E_RNA) where: Base-Base interactions energy: -215.376 where: short stacking energy: -80.459 Base-Backbone interact. energy: -0.694 local terms energy: -89.416755 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -272.104526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.104526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.725807 (E_RNA) where: Base-Base interactions energy: -180.611 where: short stacking energy: -74.046 Base-Backbone interact. energy: -0.934 local terms energy: -94.181348 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -17.891 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: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -243.178499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.178499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.243601 (E_RNA) where: Base-Base interactions energy: -171.176 where: short stacking energy: -57.811 Base-Backbone interact. energy: -0.375 local terms energy: -72.691962 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 1.065 (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: 15 Temperature: 1.092857 Total energy: -207.152870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.152870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.860012 (E_RNA) where: Base-Base interactions energy: -145.803 where: short stacking energy: -50.723 Base-Backbone interact. energy: -0.145 local terms energy: -64.912284 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -203.439958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.439958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.039786 (E_RNA) where: Base-Base interactions energy: -145.098 where: short stacking energy: -47.445 Base-Backbone interact. energy: 1.237 local terms energy: -62.178853 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -11.664 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -225.081561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.081561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.493970 (E_RNA) where: Base-Base interactions energy: -165.731 where: short stacking energy: -60.323 Base-Backbone interact. energy: -0.244 local terms energy: -59.518661 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -11.635 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -158.090992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.090992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.859785 (E_RNA) where: Base-Base interactions energy: -105.225 where: short stacking energy: -38.847 Base-Backbone interact. energy: -0.693 local terms energy: -55.942553 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 3.769 (S_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: 15 Temperature: 1.350000 Total energy: -126.961763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.961763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.417088 (E_RNA) where: Base-Base interactions energy: -83.714 where: short stacking energy: -35.529 Base-Backbone interact. energy: -0.092 local terms energy: -53.610909 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -8.853 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 10.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -297.827479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.827479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.419419 (E_RNA) where: Base-Base interactions energy: -213.090 where: short stacking energy: -84.355 Base-Backbone interact. energy: -0.186 local terms energy: -93.143176 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -299.342507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.342507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.708436 (E_RNA) where: Base-Base interactions energy: -213.428 where: short stacking energy: -77.154 Base-Backbone interact. energy: -0.555 local terms energy: -85.725628 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -20.833 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: 16 Temperature: 1.028571 Total energy: -241.102527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.102527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.461335 (E_RNA) where: Base-Base interactions energy: -169.424 where: short stacking energy: -63.265 Base-Backbone interact. energy: -0.090 local terms energy: -73.947198 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -8.492 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: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -217.266779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.266779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.833606 (E_RNA) where: Base-Base interactions energy: -146.249 where: short stacking energy: -49.291 Base-Backbone interact. energy: 3.597 local terms energy: -79.182257 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -234.575202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.575202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.703561 (E_RNA) where: Base-Base interactions energy: -168.715 where: short stacking energy: -69.956 Base-Backbone interact. energy: -0.655 local terms energy: -70.333640 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -208.057372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.057372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.962703 (E_RNA) where: Base-Base interactions energy: -141.543 where: short stacking energy: -40.127 Base-Backbone interact. energy: 0.212 local terms energy: -67.631646 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.905 (S_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: 16 Temperature: 1.285714 Total energy: -163.017482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.017482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.046351 (E_RNA) where: Base-Base interactions energy: -111.144 where: short stacking energy: -47.038 Base-Backbone interact. energy: -0.605 local terms energy: -58.297393 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 7.029 (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: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -170.698620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.698620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.627930 (E_RNA) where: Base-Base interactions energy: -121.337 where: short stacking energy: -42.687 Base-Backbone interact. energy: -0.294 local terms energy: -58.996074 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -9.623 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 9.929 (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: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -296.276672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.276672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.163673 (E_RNA) where: Base-Base interactions energy: -218.167 where: short stacking energy: -80.587 Base-Backbone interact. energy: -0.825 local terms energy: -86.172059 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -295.564564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.564564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.509688 (E_RNA) where: Base-Base interactions energy: -215.415 where: short stacking energy: -79.971 Base-Backbone interact. energy: -0.286 local terms energy: -82.809133 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -16.174 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: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -235.389607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.389607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.643467 (E_RNA) where: Base-Base interactions energy: -170.855 where: short stacking energy: -67.739 Base-Backbone interact. energy: 0.863 local terms energy: -67.651249 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -10.701 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -260.880760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.880760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.697952 (E_RNA) where: Base-Base interactions energy: -187.663 where: short stacking energy: -64.688 Base-Backbone interact. energy: -0.342 local terms energy: -77.693546 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -189.837625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.837625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.255788 (E_RNA) where: Base-Base interactions energy: -139.337 where: short stacking energy: -59.983 Base-Backbone interact. energy: -0.616 local terms energy: -59.302397 where: bonds (distance) C4'-P energy: -8.543 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 9.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -228.258922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.258922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.236265 (E_RNA) where: Base-Base interactions energy: -155.121 where: short stacking energy: -56.690 Base-Backbone interact. energy: -1.319 local terms energy: -78.796000 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -177.124553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.124553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.468040 (E_RNA) where: Base-Base interactions energy: -123.062 where: short stacking energy: -41.133 Base-Backbone interact. energy: -0.711 local terms energy: -54.695443 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -3.891 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -112.224191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.224191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.898306 (E_RNA) where: Base-Base interactions energy: -87.678 where: short stacking energy: -27.122 Base-Backbone interact. energy: 2.138 local terms energy: -31.358937 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: 0.001 tors. eta vs tors. theta energy: 6.778 Dist. restrs. and SS energy: 4.674 (S_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: 18 Temperature: 0.900000 Total energy: -294.427832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.427832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.111289 (E_RNA) where: Base-Base interactions energy: -214.980 where: short stacking energy: -77.083 Base-Backbone interact. energy: -1.827 local terms energy: -82.303544 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. 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: -278.867849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.867849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.776746 (E_RNA) where: Base-Base interactions energy: -199.108 where: short stacking energy: -72.904 Base-Backbone interact. energy: -0.256 local terms energy: -80.412782 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.909 (S_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: 18 Temperature: 1.028571 Total energy: -265.751284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.751284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.504723 (E_RNA) where: Base-Base interactions energy: -182.781 where: short stacking energy: -69.217 Base-Backbone interact. energy: -0.740 local terms energy: -82.983588 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -12.069 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -256.179886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.179886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.861749 (E_RNA) where: Base-Base interactions energy: -179.519 where: short stacking energy: -78.318 Base-Backbone interact. energy: -0.039 local terms energy: -78.303397 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -214.365820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.365820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.268492 (E_RNA) where: Base-Base interactions energy: -150.354 where: short stacking energy: -56.991 Base-Backbone interact. energy: 0.836 local terms energy: -69.750474 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -6.088 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: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -196.792574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.792574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.393861 (E_RNA) where: Base-Base interactions energy: -147.456 where: short stacking energy: -51.780 Base-Backbone interact. energy: 0.394 local terms energy: -54.331879 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 4.601 (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: 1 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -135.774628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.774628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.884281 (E_RNA) where: Base-Base interactions energy: -81.871 where: short stacking energy: -29.377 Base-Backbone interact. energy: -0.772 local terms energy: -62.241483 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -177.726765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.726765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.267129 (E_RNA) where: Base-Base interactions energy: -127.623 where: short stacking energy: -49.230 Base-Backbone interact. energy: 0.424 local terms energy: -56.067332 where: bonds (distance) C4'-P energy: -6.801 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -9.066 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 5.540 (S_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: 19 Temperature: 0.900000 Total energy: -302.928870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.928870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.361539 (E_RNA) where: Base-Base interactions energy: -219.342 where: short stacking energy: -85.121 Base-Backbone interact. energy: -1.337 local terms energy: -87.682009 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -281.430445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.430445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.124886 (E_RNA) where: Base-Base interactions energy: -197.146 where: short stacking energy: -77.486 Base-Backbone interact. energy: 0.564 local terms energy: -85.542963 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -291.763487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.763487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.681903 (E_RNA) where: Base-Base interactions energy: -205.753 where: short stacking energy: -78.104 Base-Backbone interact. energy: 0.140 local terms energy: -88.068692 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 1.918 (S_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: 19 Temperature: 1.092857 Total energy: -249.036021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.036021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.702962 (E_RNA) where: Base-Base interactions energy: -178.522 where: short stacking energy: -74.583 Base-Backbone interact. energy: 0.113 local terms energy: -72.294738 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -214.141506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.141506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.943901 (E_RNA) where: Base-Base interactions energy: -161.087 where: short stacking energy: -55.879 Base-Backbone interact. energy: 0.422 local terms energy: -57.278745 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -0.565 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -192.746718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.746718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.536411 (E_RNA) where: Base-Base interactions energy: -137.035 where: short stacking energy: -56.607 Base-Backbone interact. energy: -0.788 local terms energy: -62.713582 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: 2.876 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 7.790 (S_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: 19 Temperature: 1.285714 Total energy: -146.533083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.533083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.835237 (E_RNA) where: Base-Base interactions energy: -94.919 where: short stacking energy: -38.030 Base-Backbone interact. energy: -0.553 local terms energy: -63.363066 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 12.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -166.826402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.826402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.910123 (E_RNA) where: Base-Base interactions energy: -120.878 where: short stacking energy: -42.393 Base-Backbone interact. energy: -0.664 local terms energy: -46.368480 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -9.590 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: 3.656 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: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -296.956311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.956311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.146385 (E_RNA) where: Base-Base interactions energy: -214.858 where: short stacking energy: -79.687 Base-Backbone interact. energy: -0.744 local terms energy: -87.544647 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -260.030614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.030614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.902155 (E_RNA) where: Base-Base interactions energy: -186.837 where: short stacking energy: -68.272 Base-Backbone interact. energy: 4.091 local terms energy: -78.156169 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -292.631183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.631183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.964006 (E_RNA) where: Base-Base interactions energy: -208.773 where: short stacking energy: -81.521 Base-Backbone interact. energy: -0.282 local terms energy: -87.909056 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -241.514252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.514252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.551696 (E_RNA) where: Base-Base interactions energy: -167.463 where: short stacking energy: -65.554 Base-Backbone interact. energy: 0.848 local terms energy: -75.936419 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 1.037 (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: 20 Temperature: 1.157143 Total energy: -203.233590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.233590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.060862 (E_RNA) where: Base-Base interactions energy: -129.235 where: short stacking energy: -50.924 Base-Backbone interact. energy: -2.210 local terms energy: -79.616459 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 7.827 (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: 3 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -207.981688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.981688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.376995 (E_RNA) where: Base-Base interactions energy: -151.334 where: short stacking energy: -51.907 Base-Backbone interact. energy: 0.741 local terms energy: -57.784340 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -9.485 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -8.446 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: 5 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -189.403289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.403289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.244628 (E_RNA) where: Base-Base interactions energy: -132.160 where: short stacking energy: -55.861 Base-Backbone interact. energy: -0.274 local terms energy: -59.810631 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -140.466531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.466531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.995324 (E_RNA) where: Base-Base interactions energy: -83.487 where: short stacking energy: -37.862 Base-Backbone interact. energy: -0.587 local terms energy: -64.921415 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -296.973895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.973895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.025608 (E_RNA) where: Base-Base interactions energy: -217.319 where: short stacking energy: -82.257 Base-Backbone interact. energy: 0.325 local terms energy: -87.031372 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 7.052 (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: 21 Temperature: 0.964286 Total energy: -254.942180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.942180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.575417 (E_RNA) where: Base-Base interactions energy: -174.848 where: short stacking energy: -60.001 Base-Backbone interact. energy: -0.349 local terms energy: -80.378927 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -291.085104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.085104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.613195 (E_RNA) where: Base-Base interactions energy: -203.540 where: short stacking energy: -73.666 Base-Backbone interact. energy: -0.339 local terms energy: -90.734269 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 3.528 (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: 21 Temperature: 1.092857 Total energy: -227.140314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.140314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.814355 (E_RNA) where: Base-Base interactions energy: -162.458 where: short stacking energy: -67.484 Base-Backbone interact. energy: -0.529 local terms energy: -70.827560 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -227.323164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.323164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.786708 (E_RNA) where: Base-Base interactions energy: -161.779 where: short stacking energy: -60.019 Base-Backbone interact. energy: 2.874 local terms energy: -71.881169 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -228.015156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.015156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.485047 (E_RNA) where: Base-Base interactions energy: -153.621 where: short stacking energy: -54.615 Base-Backbone interact. energy: 0.169 local terms energy: -75.032475 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -7.222 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -188.590402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.590402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.874233 (E_RNA) where: Base-Base interactions energy: -128.654 where: short stacking energy: -53.521 Base-Backbone interact. energy: 1.028 local terms energy: -64.248380 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -4.252 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: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -128.453209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.453209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.119685 (E_RNA) where: Base-Base interactions energy: -83.145 where: short stacking energy: -33.711 Base-Backbone interact. energy: -0.984 local terms energy: -56.990886 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: 0.244 Dist. restrs. and SS energy: 12.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -296.292520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.292520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.375752 (E_RNA) where: Base-Base interactions energy: -211.746 where: short stacking energy: -80.474 Base-Backbone interact. energy: -0.289 local terms energy: -91.339900 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -262.764615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.764615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.929158 (E_RNA) where: Base-Base interactions energy: -188.967 where: short stacking energy: -67.932 Base-Backbone interact. energy: -0.496 local terms energy: -73.466896 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -12.088 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: 2 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -286.976335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.976335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.566137 (E_RNA) where: Base-Base interactions energy: -208.320 where: short stacking energy: -73.799 Base-Backbone interact. energy: -0.697 local terms energy: -80.548718 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 2.590 (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: 7 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -223.411113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.411113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.745307 (E_RNA) where: Base-Base interactions energy: -151.744 where: short stacking energy: -63.301 Base-Backbone interact. energy: 0.153 local terms energy: -80.154351 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 8.334 (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: 3 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -216.717632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.717632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.802101 (E_RNA) where: Base-Base interactions energy: -146.409 where: short stacking energy: -51.299 Base-Backbone interact. energy: -0.442 local terms energy: -70.951289 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -3.395 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: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -250.018345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.018345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.997952 (E_RNA) where: Base-Base interactions energy: -176.608 where: short stacking energy: -73.892 Base-Backbone interact. energy: -1.270 local terms energy: -73.120021 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 0.980 (S_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: 22 Temperature: 1.285714 Total energy: -166.923090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.923090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.662875 (E_RNA) where: Base-Base interactions energy: -117.519 where: short stacking energy: -43.655 Base-Backbone interact. energy: 0.738 local terms energy: -53.881582 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -0.673 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: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -124.657864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.657864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.476468 (E_RNA) where: Base-Base interactions energy: -79.068 where: short stacking energy: -17.124 Base-Backbone interact. energy: -0.497 local terms energy: -48.911000 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: 2.888 Dist. restrs. and SS energy: 3.819 (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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -283.675858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.675858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.979495 (E_RNA) where: Base-Base interactions energy: -205.058 where: short stacking energy: -78.545 Base-Backbone interact. energy: -0.071 local terms energy: -82.850298 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -299.638274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.638274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.634725 (E_RNA) where: Base-Base interactions energy: -215.055 where: short stacking energy: -80.601 Base-Backbone interact. energy: -0.083 local terms energy: -87.496132 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 2.996 (S_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: 23 Temperature: 1.028571 Total energy: -260.199435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.199435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.636537 (E_RNA) where: Base-Base interactions energy: -182.357 where: short stacking energy: -65.614 Base-Backbone interact. energy: -0.926 local terms energy: -77.353305 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -10.665 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -226.543784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.543784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.225128 (E_RNA) where: Base-Base interactions energy: -155.023 where: short stacking energy: -51.759 Base-Backbone interact. energy: 1.191 local terms energy: -73.392809 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -8.792 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -219.515865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.515865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.703338 (E_RNA) where: Base-Base interactions energy: -152.718 where: short stacking energy: -57.182 Base-Backbone interact. energy: 0.293 local terms energy: -71.278095 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -8.720 flat angles P-C4'-P energy: -4.487 tors. eta vs tors. theta energy: -19.362 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: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -228.141441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.141441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.037076 (E_RNA) where: Base-Base interactions energy: -153.460 where: short stacking energy: -64.133 Base-Backbone interact. energy: -0.320 local terms energy: -78.256846 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -13.923 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: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -188.205387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.205387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.587043 (E_RNA) where: Base-Base interactions energy: -120.851 where: short stacking energy: -46.801 Base-Backbone interact. energy: -0.890 local terms energy: -70.845238 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -133.792104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.792104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.333299 (E_RNA) where: Base-Base interactions energy: -85.100 where: short stacking energy: -27.414 Base-Backbone interact. energy: -1.510 local terms energy: -52.723348 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: 3.845 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -308.249165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.249165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.299827 (E_RNA) where: Base-Base interactions energy: -224.425 where: short stacking energy: -82.258 Base-Backbone interact. energy: -0.309 local terms energy: -85.565080 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 2.051 (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: 24 Temperature: 0.964286 Total energy: -305.971724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.971724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.594105 (E_RNA) where: Base-Base interactions energy: -227.427 where: short stacking energy: -81.078 Base-Backbone interact. energy: -0.550 local terms energy: -81.616325 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 3.622 (S_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: 24 Temperature: 1.028571 Total energy: -257.550285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.550285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.400068 (E_RNA) where: Base-Base interactions energy: -184.368 where: short stacking energy: -62.578 Base-Backbone interact. energy: -0.460 local terms energy: -75.572474 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. 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: -228.296432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.296432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.789269 (E_RNA) where: Base-Base interactions energy: -155.688 where: short stacking energy: -63.280 Base-Backbone interact. energy: 0.025 local terms energy: -73.126528 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -13.743 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: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -210.317792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.317792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.716365 (E_RNA) where: Base-Base interactions energy: -157.268 where: short stacking energy: -61.862 Base-Backbone interact. energy: 3.383 local terms energy: -60.831213 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -1.308 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -224.935538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.935538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.383708 (E_RNA) where: Base-Base interactions energy: -155.374 where: short stacking energy: -55.197 Base-Backbone interact. energy: -0.414 local terms energy: -69.595580 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -8.109 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: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -179.904640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.904640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.091952 (E_RNA) where: Base-Base interactions energy: -122.347 where: short stacking energy: -53.826 Base-Backbone interact. energy: -0.393 local terms energy: -62.351369 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -4.292 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 5.187 (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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -137.691578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.691578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.473054 (E_RNA) where: Base-Base interactions energy: -90.091 where: short stacking energy: -37.774 Base-Backbone interact. energy: -0.696 local terms energy: -52.686122 where: bonds (distance) C4'-P energy: -9.177 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -0.169 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -311.649334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.649334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.964985 (E_RNA) where: Base-Base interactions energy: -230.500 where: short stacking energy: -89.955 Base-Backbone interact. energy: -1.614 local terms energy: -81.850982 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -305.361425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.361425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.059191 (E_RNA) where: Base-Base interactions energy: -221.595 where: short stacking energy: -87.787 Base-Backbone interact. energy: -0.328 local terms energy: -86.136195 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 2.698 (S_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: 25 Temperature: 1.028571 Total energy: -265.671212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.671212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.236647 (E_RNA) where: Base-Base interactions energy: -188.274 where: short stacking energy: -62.444 Base-Backbone interact. energy: -0.676 local terms energy: -77.286289 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -5.377 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -250.979555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.979555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.080231 (E_RNA) where: Base-Base interactions energy: -180.232 where: short stacking energy: -65.510 Base-Backbone interact. energy: -2.122 local terms energy: -71.726134 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -10.087 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -12.635 Dist. restrs. and SS energy: 3.101 (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: 7 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -200.546835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.546835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.292268 (E_RNA) where: Base-Base interactions energy: -140.379 where: short stacking energy: -69.732 Base-Backbone interact. energy: -0.551 local terms energy: -71.362443 where: bonds (distance) C4'-P energy: -9.055 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 11.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -250.557551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.557551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.449847 (E_RNA) where: Base-Base interactions energy: -180.769 where: short stacking energy: -72.086 Base-Backbone interact. energy: -0.277 local terms energy: -70.404462 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -12.526 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: 5 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -192.754940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.754940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.701158 (E_RNA) where: Base-Base interactions energy: -133.596 where: short stacking energy: -53.190 Base-Backbone interact. energy: -0.764 local terms energy: -62.341103 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -153.331629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.331629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.781715 (E_RNA) where: Base-Base interactions energy: -100.927 where: short stacking energy: -46.675 Base-Backbone interact. energy: 0.417 local terms energy: -59.271640 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -10.209 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -312.181714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.181714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.293668 (E_RNA) where: Base-Base interactions energy: -226.237 where: short stacking energy: -83.265 Base-Backbone interact. energy: 1.237 local terms energy: -89.293476 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 2.112 (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: 6 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -296.788908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.788908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.433062 (E_RNA) where: Base-Base interactions energy: -220.552 where: short stacking energy: -94.064 Base-Backbone interact. energy: -0.568 local terms energy: -84.312877 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -269.627838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.627838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.833610 (E_RNA) where: Base-Base interactions energy: -198.678 where: short stacking energy: -69.407 Base-Backbone interact. energy: 0.018 local terms energy: -71.173361 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -5.987 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: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -233.072737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.072737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.936525 (E_RNA) where: Base-Base interactions energy: -164.131 where: short stacking energy: -56.031 Base-Backbone interact. energy: -0.683 local terms energy: -72.122544 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -10.315 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -253.503632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.503632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.332170 (E_RNA) where: Base-Base interactions energy: -191.163 where: short stacking energy: -76.877 Base-Backbone interact. energy: -0.982 local terms energy: -62.187361 where: bonds (distance) C4'-P energy: -2.096 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -13.480 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -202.149443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.149443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.894778 (E_RNA) where: Base-Base interactions energy: -131.741 where: short stacking energy: -62.812 Base-Backbone interact. energy: -1.035 local terms energy: -77.119089 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 7.745 (S_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: 26 Temperature: 1.285714 Total energy: -177.320280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.320280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.069300 (E_RNA) where: Base-Base interactions energy: -123.483 where: short stacking energy: -49.743 Base-Backbone interact. energy: -0.095 local terms energy: -55.491692 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 1.749 (S_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: 26 Temperature: 1.350000 Total energy: -167.687803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.687803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.071956 (E_RNA) where: Base-Base interactions energy: -114.303 where: short stacking energy: -41.182 Base-Backbone interact. energy: 0.452 local terms energy: -60.220772 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -314.848049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.848049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.643556 (E_RNA) where: Base-Base interactions energy: -227.845 where: short stacking energy: -87.538 Base-Backbone interact. energy: -0.551 local terms energy: -88.248072 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 1.796 (S_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: 27 Temperature: 0.964286 Total energy: -299.200432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.200432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.966000 (E_RNA) where: Base-Base interactions energy: -212.392 where: short stacking energy: -91.814 Base-Backbone interact. energy: -1.008 local terms energy: -94.566461 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -266.036310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.036310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.275811 (E_RNA) where: Base-Base interactions energy: -186.146 where: short stacking energy: -79.413 Base-Backbone interact. energy: 0.713 local terms energy: -80.843357 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -15.705 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: 4 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -261.901038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.901038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.545337 (E_RNA) where: Base-Base interactions energy: -189.182 where: short stacking energy: -71.086 Base-Backbone interact. energy: -2.641 local terms energy: -70.722053 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -10.303 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -221.558208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.558208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.204845 (E_RNA) where: Base-Base interactions energy: -157.735 where: short stacking energy: -60.231 Base-Backbone interact. energy: -0.186 local terms energy: -70.284394 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -186.112572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.112572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.215066 (E_RNA) where: Base-Base interactions energy: -138.131 where: short stacking energy: -66.435 Base-Backbone interact. energy: -0.446 local terms energy: -51.638424 where: bonds (distance) C4'-P energy: -7.288 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -10.742 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 4.102 (S_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: 27 Temperature: 1.285714 Total energy: -198.477485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.477485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.368603 (E_RNA) where: Base-Base interactions energy: -143.531 where: short stacking energy: -53.769 Base-Backbone interact. energy: -1.037 local terms energy: -60.799809 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -170.820005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.820005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.396120 (E_RNA) where: Base-Base interactions energy: -130.439 where: short stacking energy: -56.831 Base-Backbone interact. energy: -1.664 local terms energy: -51.293327 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -10.955 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 12.576 (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: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -310.066277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.066277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.505898 (E_RNA) where: Base-Base interactions energy: -220.467 where: short stacking energy: -88.139 Base-Backbone interact. energy: -0.418 local terms energy: -91.620737 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -289.638839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.638839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.349000 (E_RNA) where: Base-Base interactions energy: -201.979 where: short stacking energy: -86.176 Base-Backbone interact. energy: -0.067 local terms energy: -95.302697 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 7.710 (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: 4 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -263.687464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.687464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.868864 (E_RNA) where: Base-Base interactions energy: -193.434 where: short stacking energy: -69.389 Base-Backbone interact. energy: -0.460 local terms energy: -69.974871 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -8.156 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: 28 Temperature: 1.092857 Total energy: -255.794510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.794510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.076719 (E_RNA) where: Base-Base interactions energy: -179.484 where: short stacking energy: -70.720 Base-Backbone interact. energy: -0.772 local terms energy: -75.820722 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -195.472775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.472775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.197960 (E_RNA) where: Base-Base interactions energy: -142.834 where: short stacking energy: -48.779 Base-Backbone interact. energy: -0.902 local terms energy: -54.461847 where: bonds (distance) C4'-P energy: -9.057 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -205.056880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.056880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.224754 (E_RNA) where: Base-Base interactions energy: -150.248 where: short stacking energy: -51.754 Base-Backbone interact. energy: -0.267 local terms energy: -65.709937 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 11.168 (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: 1 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -187.911411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.911411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.038507 (E_RNA) where: Base-Base interactions energy: -128.861 where: short stacking energy: -49.342 Base-Backbone interact. energy: 0.319 local terms energy: -64.496444 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 5.127 (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: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -198.332502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.332502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.291696 (E_RNA) where: Base-Base interactions energy: -142.243 where: short stacking energy: -44.731 Base-Backbone interact. energy: -0.507 local terms energy: -59.541468 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -5.414 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -307.439030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.439030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.154174 (E_RNA) where: Base-Base interactions energy: -229.779 where: short stacking energy: -81.974 Base-Backbone interact. energy: -0.576 local terms energy: -78.798675 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -297.999609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.999609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.668680 (E_RNA) where: Base-Base interactions energy: -218.618 where: short stacking energy: -93.248 Base-Backbone interact. energy: -0.783 local terms energy: -87.267511 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -265.475632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.475632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.075284 (E_RNA) where: Base-Base interactions energy: -188.515 where: short stacking energy: -71.988 Base-Backbone interact. energy: -0.386 local terms energy: -77.174923 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -10.556 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: 5 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -236.003508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.003508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.665811 (E_RNA) where: Base-Base interactions energy: -171.457 where: short stacking energy: -72.475 Base-Backbone interact. energy: -0.702 local terms energy: -70.506542 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -243.404035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.404035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.578128 (E_RNA) where: Base-Base interactions energy: -171.576 where: short stacking energy: -63.847 Base-Backbone interact. energy: 1.044 local terms energy: -73.045452 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -219.609151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.609151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.519176 (E_RNA) where: Base-Base interactions energy: -158.469 where: short stacking energy: -62.385 Base-Backbone interact. energy: -1.505 local terms energy: -67.545047 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 7.910 (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: 29 Temperature: 1.285714 Total energy: -188.416326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.416326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.951086 (E_RNA) where: Base-Base interactions energy: -134.244 where: short stacking energy: -48.319 Base-Backbone interact. energy: -0.585 local terms energy: -57.121390 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -11.522 flat angles P-C4'-P energy: -2.497 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -210.282700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.282700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.456897 (E_RNA) where: Base-Base interactions energy: -149.195 where: short stacking energy: -55.452 Base-Backbone interact. energy: -2.290 local terms energy: -61.972086 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -9.395 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -316.229007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.229007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.152484 (E_RNA) where: Base-Base interactions energy: -236.063 where: short stacking energy: -87.158 Base-Backbone interact. energy: -0.462 local terms energy: -81.628047 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 1.923 (S_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: 30 Temperature: 0.964286 Total energy: -294.909125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.909125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.890668 (E_RNA) where: Base-Base interactions energy: -211.871 where: short stacking energy: -86.940 Base-Backbone interact. energy: -0.728 local terms energy: -90.291403 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -234.361438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.361438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.747282 (E_RNA) where: Base-Base interactions energy: -161.266 where: short stacking energy: -65.958 Base-Backbone interact. energy: -0.503 local terms energy: -77.977731 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -9.080 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -280.577511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.577511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.438562 (E_RNA) where: Base-Base interactions energy: -201.237 where: short stacking energy: -77.331 Base-Backbone interact. energy: -3.550 local terms energy: -76.651329 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -11.068 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -242.889361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.889361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.195670 (E_RNA) where: Base-Base interactions energy: -176.308 where: short stacking energy: -67.017 Base-Backbone interact. energy: 0.222 local terms energy: -67.109654 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -213.441809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.441809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.533954 (E_RNA) where: Base-Base interactions energy: -162.732 where: short stacking energy: -63.252 Base-Backbone interact. energy: -0.913 local terms energy: -55.889232 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 6.092 (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: 30 Temperature: 1.285714 Total energy: -235.879542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.879542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.698384 (E_RNA) where: Base-Base interactions energy: -161.375 where: short stacking energy: -59.045 Base-Backbone interact. energy: -0.525 local terms energy: -78.798248 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -15.372 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -184.003595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.003595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.383067 (E_RNA) where: Base-Base interactions energy: -125.466 where: short stacking energy: -48.376 Base-Backbone interact. energy: -0.332 local terms energy: -60.584970 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -11.576 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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -307.960596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.960596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.406924 (E_RNA) where: Base-Base interactions energy: -224.741 where: short stacking energy: -81.270 Base-Backbone interact. energy: -1.108 local terms energy: -83.557018 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 1.446 (S_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: 31 Temperature: 0.964286 Total energy: -283.770651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.770651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.918037 (E_RNA) where: Base-Base interactions energy: -209.292 where: short stacking energy: -70.155 Base-Backbone interact. energy: -1.000 local terms energy: -79.625730 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -14.245 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: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -231.914191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.914191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.198297 (E_RNA) where: Base-Base interactions energy: -162.589 where: short stacking energy: -59.535 Base-Backbone interact. energy: -0.424 local terms energy: -75.184800 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 6.284 (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: 31 Temperature: 1.092857 Total energy: -267.357651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.357651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.915070 (E_RNA) where: Base-Base interactions energy: -191.862 where: short stacking energy: -71.144 Base-Backbone interact. energy: -0.639 local terms energy: -75.414143 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -262.532293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.532293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.614232 (E_RNA) where: Base-Base interactions energy: -189.029 where: short stacking energy: -77.962 Base-Backbone interact. energy: -0.101 local terms energy: -73.483905 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -15.608 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: 7 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -238.203766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.203766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.704992 (E_RNA) where: Base-Base interactions energy: -169.485 where: short stacking energy: -61.589 Base-Backbone interact. energy: -1.390 local terms energy: -73.830559 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -200.482577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.482577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.247567 (E_RNA) where: Base-Base interactions energy: -135.800 where: short stacking energy: -51.785 Base-Backbone interact. energy: -0.530 local terms energy: -72.917027 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -165.002659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.002659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.491714 (E_RNA) where: Base-Base interactions energy: -107.927 where: short stacking energy: -36.611 Base-Backbone interact. energy: -0.637 local terms energy: -64.927699 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -9.522 flat angles P-C4'-P energy: -3.098 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 8.489 (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: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -310.666025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.666025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.106015 (E_RNA) where: Base-Base interactions energy: -225.874 where: short stacking energy: -87.074 Base-Backbone interact. energy: -1.222 local terms energy: -86.010345 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -278.459601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.459601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.649865 (E_RNA) where: Base-Base interactions energy: -203.887 where: short stacking energy: -81.374 Base-Backbone interact. energy: -1.091 local terms energy: -78.672030 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 5.190 (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: 4 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -273.106719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.106719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.440590 (E_RNA) where: Base-Base interactions energy: -203.520 where: short stacking energy: -75.973 Base-Backbone interact. energy: -0.907 local terms energy: -69.014200 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -13.652 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: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -233.889605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.889605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.445811 (E_RNA) where: Base-Base interactions energy: -158.569 where: short stacking energy: -70.029 Base-Backbone interact. energy: -0.659 local terms energy: -77.218040 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -268.890261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.890261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.552427 (E_RNA) where: Base-Base interactions energy: -190.062 where: short stacking energy: -79.110 Base-Backbone interact. energy: -0.158 local terms energy: -79.332803 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -221.549275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.549275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.572481 (E_RNA) where: Base-Base interactions energy: -160.594 where: short stacking energy: -61.453 Base-Backbone interact. energy: -2.773 local terms energy: -64.204736 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 6.023 (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: 1 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -208.316524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.316524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.231765 (E_RNA) where: Base-Base interactions energy: -142.258 where: short stacking energy: -57.863 Base-Backbone interact. energy: -0.010 local terms energy: -73.963543 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 7.915 (S_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: 32 Temperature: 1.350000 Total energy: -219.697089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.697089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.823944 (E_RNA) where: Base-Base interactions energy: -166.723 where: short stacking energy: -49.865 Base-Backbone interact. energy: -0.110 local terms energy: -59.990475 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -307.349647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.349647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.880929 (E_RNA) where: Base-Base interactions energy: -228.059 where: short stacking energy: -88.610 Base-Backbone interact. energy: -0.438 local terms energy: -80.383818 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -9.486 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -279.117611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.117611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.497009 (E_RNA) where: Base-Base interactions energy: -198.160 where: short stacking energy: -74.220 Base-Backbone interact. energy: -0.703 local terms energy: -80.634163 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -13.293 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: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -265.605055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.605055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.222590 (E_RNA) where: Base-Base interactions energy: -193.451 where: short stacking energy: -81.974 Base-Backbone interact. energy: 0.995 local terms energy: -77.766500 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 4.618 (S_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: 33 Temperature: 1.092857 Total energy: -274.619878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.619878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.102049 (E_RNA) where: Base-Base interactions energy: -190.015 where: short stacking energy: -76.803 Base-Backbone interact. energy: -0.194 local terms energy: -84.892818 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -17.804 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: 5 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -236.075561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.075561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.468956 (E_RNA) where: Base-Base interactions energy: -170.366 where: short stacking energy: -66.322 Base-Backbone interact. energy: 0.050 local terms energy: -66.152392 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -226.371895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.371895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.203335 (E_RNA) where: Base-Base interactions energy: -156.414 where: short stacking energy: -58.383 Base-Backbone interact. energy: -2.137 local terms energy: -70.652280 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 2.831 (S_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: -192.790785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.790785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.872907 (E_RNA) where: Base-Base interactions energy: -135.777 where: short stacking energy: -54.019 Base-Backbone interact. energy: 0.246 local terms energy: -67.342474 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 10.082 (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: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -204.497955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.497955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.893752 (E_RNA) where: Base-Base interactions energy: -151.381 where: short stacking energy: -49.845 Base-Backbone interact. energy: 2.852 local terms energy: -64.365298 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -7.630 Dist. restrs. and SS energy: 8.396 (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: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -309.496907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.496907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.065832 (E_RNA) where: Base-Base interactions energy: -230.150 where: short stacking energy: -83.617 Base-Backbone interact. energy: -0.382 local terms energy: -80.534408 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -288.039712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.039712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.453915 (E_RNA) where: Base-Base interactions energy: -192.780 where: short stacking energy: -81.044 Base-Backbone interact. energy: -0.478 local terms energy: -95.196439 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -19.625 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: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -284.564903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.564903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.960743 (E_RNA) where: Base-Base interactions energy: -203.713 where: short stacking energy: -85.502 Base-Backbone interact. energy: -0.457 local terms energy: -80.790311 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -249.355477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.355477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.833544 (E_RNA) where: Base-Base interactions energy: -175.388 where: short stacking energy: -73.735 Base-Backbone interact. energy: 0.335 local terms energy: -79.780377 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -18.457 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: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -212.758052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.758052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.934158 (E_RNA) where: Base-Base interactions energy: -156.158 where: short stacking energy: -60.172 Base-Backbone interact. energy: -0.388 local terms energy: -62.387874 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -240.316045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.316045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.555066 (E_RNA) where: Base-Base interactions energy: -162.898 where: short stacking energy: -59.633 Base-Backbone interact. energy: -0.353 local terms energy: -77.303323 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -11.204 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: 3 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -202.236896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.236896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.740612 (E_RNA) where: Base-Base interactions energy: -127.342 where: short stacking energy: -56.030 Base-Backbone interact. energy: -1.003 local terms energy: -79.395485 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -187.250557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.250557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.552669 (E_RNA) where: Base-Base interactions energy: -118.604 where: short stacking energy: -55.193 Base-Backbone interact. energy: -0.132 local terms energy: -73.817135 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -303.372513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.372513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.345322 (E_RNA) where: Base-Base interactions energy: -214.375 where: short stacking energy: -86.046 Base-Backbone interact. energy: -0.383 local terms energy: -93.587235 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 4.973 (S_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: 35 Temperature: 0.964286 Total energy: -286.548211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.548211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.621671 (E_RNA) where: Base-Base interactions energy: -209.143 where: short stacking energy: -87.160 Base-Backbone interact. energy: 0.844 local terms energy: -78.322308 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -15.983 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: 4 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -276.001731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.001731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.470551 (E_RNA) where: Base-Base interactions energy: -196.079 where: short stacking energy: -81.312 Base-Backbone interact. energy: -0.201 local terms energy: -80.190559 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -18.726 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -244.082931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.082931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.532213 (E_RNA) where: Base-Base interactions energy: -171.140 where: short stacking energy: -74.833 Base-Backbone interact. energy: -0.540 local terms energy: -77.852125 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -14.513 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: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -210.810091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.810091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.112737 (E_RNA) where: Base-Base interactions energy: -139.943 where: short stacking energy: -54.902 Base-Backbone interact. energy: -0.525 local terms energy: -73.644310 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -230.990052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.990052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.678283 (E_RNA) where: Base-Base interactions energy: -163.639 where: short stacking energy: -62.571 Base-Backbone interact. energy: -0.856 local terms energy: -68.183651 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -233.694867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.694867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.801113 (E_RNA) where: Base-Base interactions energy: -174.600 where: short stacking energy: -59.957 Base-Backbone interact. energy: -0.756 local terms energy: -58.444614 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -4.993 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -191.682674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.682674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.753031 (E_RNA) where: Base-Base interactions energy: -126.025 where: short stacking energy: -56.444 Base-Backbone interact. energy: -1.401 local terms energy: -68.327810 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 4.070 (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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -305.884740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.884740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.769287 (E_RNA) where: Base-Base interactions energy: -226.921 where: short stacking energy: -81.759 Base-Backbone interact. energy: -0.980 local terms energy: -78.868018 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -268.831989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.831989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.070400 (E_RNA) where: Base-Base interactions energy: -185.609 where: short stacking energy: -71.706 Base-Backbone interact. energy: -0.611 local terms energy: -82.850232 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -11.335 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: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -266.212142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.212142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.630924 (E_RNA) where: Base-Base interactions energy: -197.274 where: short stacking energy: -76.660 Base-Backbone interact. energy: -0.119 local terms energy: -69.237748 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -260.466363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.466363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.393525 (E_RNA) where: Base-Base interactions energy: -183.930 where: short stacking energy: -67.588 Base-Backbone interact. energy: -1.113 local terms energy: -78.350901 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -11.502 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. 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: -223.664074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.664074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.210032 (E_RNA) where: Base-Base interactions energy: -156.158 where: short stacking energy: -60.947 Base-Backbone interact. energy: 0.442 local terms energy: -68.493505 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -213.872847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.872847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.409757 (E_RNA) where: Base-Base interactions energy: -153.392 where: short stacking energy: -59.293 Base-Backbone interact. energy: -1.026 local terms energy: -63.991569 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 4.537 (S_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: 36 Temperature: 1.285714 Total energy: -238.813750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.813750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.115393 (E_RNA) where: Base-Base interactions energy: -175.004 where: short stacking energy: -60.224 Base-Backbone interact. energy: -0.391 local terms energy: -63.720172 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -208.985458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.985458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.769453 (E_RNA) where: Base-Base interactions energy: -153.017 where: short stacking energy: -54.318 Base-Backbone interact. energy: 1.589 local terms energy: -60.340880 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 2.784 (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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -307.203007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.203007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.542454 (E_RNA) where: Base-Base interactions energy: -224.730 where: short stacking energy: -86.957 Base-Backbone interact. energy: -0.352 local terms energy: -85.459952 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -278.528255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.528255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.846292 (E_RNA) where: Base-Base interactions energy: -200.738 where: short stacking energy: -78.893 Base-Backbone interact. energy: -0.145 local terms energy: -77.963114 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -19.254 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: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -281.087860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.087860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.354381 (E_RNA) where: Base-Base interactions energy: -205.353 where: short stacking energy: -81.873 Base-Backbone interact. energy: -0.838 local terms energy: -75.163569 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -15.491 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: 37 Temperature: 1.092857 Total energy: -274.179706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.179706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.073759 (E_RNA) where: Base-Base interactions energy: -194.759 where: short stacking energy: -81.679 Base-Backbone interact. energy: 0.089 local terms energy: -85.403849 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -15.937 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -212.414428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.414428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.344800 (E_RNA) where: Base-Base interactions energy: -146.421 where: short stacking energy: -56.968 Base-Backbone interact. energy: 1.001 local terms energy: -70.924871 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -248.164150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.164150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.354260 (E_RNA) where: Base-Base interactions energy: -180.925 where: short stacking energy: -59.030 Base-Backbone interact. energy: -0.535 local terms energy: -66.893894 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -190.409011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.409011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.836555 (E_RNA) where: Base-Base interactions energy: -128.779 where: short stacking energy: -44.902 Base-Backbone interact. energy: -2.122 local terms energy: -61.935826 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -208.433578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.433578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.992179 (E_RNA) where: Base-Base interactions energy: -144.890 where: short stacking energy: -53.029 Base-Backbone interact. energy: -0.341 local terms energy: -64.761345 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -310.707576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.707576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.486059 (E_RNA) where: Base-Base interactions energy: -227.229 where: short stacking energy: -80.723 Base-Backbone interact. energy: -1.684 local terms energy: -82.573285 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -267.342516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.342516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.534935 (E_RNA) where: Base-Base interactions energy: -184.690 where: short stacking energy: -75.900 Base-Backbone interact. energy: 2.327 local terms energy: -85.172641 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -15.630 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: 8 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -283.186252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.186252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.344622 (E_RNA) where: Base-Base interactions energy: -199.082 where: short stacking energy: -80.531 Base-Backbone interact. energy: -0.135 local terms energy: -84.127191 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -253.723786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.723786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.773843 (E_RNA) where: Base-Base interactions energy: -187.213 where: short stacking energy: -77.328 Base-Backbone interact. energy: 0.900 local terms energy: -72.460904 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 5.050 (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: 38 Temperature: 1.157143 Total energy: -258.572815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.572815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.677938 (E_RNA) where: Base-Base interactions energy: -180.609 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.250 local terms energy: -77.818980 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -10.644 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: 38 Temperature: 1.221429 Total energy: -235.389595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.389595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.953599 (E_RNA) where: Base-Base interactions energy: -165.974 where: short stacking energy: -68.748 Base-Backbone interact. energy: -2.533 local terms energy: -70.446398 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 3.564 (S_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: 38 Temperature: 1.285714 Total energy: -194.804163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.804163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.894863 (E_RNA) where: Base-Base interactions energy: -134.376 where: short stacking energy: -54.157 Base-Backbone interact. energy: -1.817 local terms energy: -64.701592 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 6.091 (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: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -197.455028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.455028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.249564 (E_RNA) where: Base-Base interactions energy: -153.398 where: short stacking energy: -55.732 Base-Backbone interact. energy: 0.906 local terms energy: -49.757355 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -9.755 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -301.304651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.304651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.405723 (E_RNA) where: Base-Base interactions energy: -217.596 where: short stacking energy: -79.125 Base-Backbone interact. energy: -1.089 local terms energy: -83.720912 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -277.397662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.397662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.397662 (E_RNA) where: Base-Base interactions energy: -198.399 where: short stacking energy: -74.089 Base-Backbone interact. energy: -0.163 local terms energy: -78.835916 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -261.576789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.576789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.662946 (E_RNA) where: Base-Base interactions energy: -185.675 where: short stacking energy: -77.022 Base-Backbone interact. energy: -0.339 local terms energy: -76.648654 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 1.086 (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: 39 Temperature: 1.092857 Total energy: -262.191907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.191907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.506378 (E_RNA) where: Base-Base interactions energy: -187.076 where: short stacking energy: -67.055 Base-Backbone interact. energy: 0.039 local terms energy: -75.469257 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -11.584 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: 5 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -235.374316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.374316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.720319 (E_RNA) where: Base-Base interactions energy: -168.924 where: short stacking energy: -65.650 Base-Backbone interact. energy: -0.445 local terms energy: -66.351193 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -11.777 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: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -227.792816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.792816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.191033 (E_RNA) where: Base-Base interactions energy: -152.567 where: short stacking energy: -60.265 Base-Backbone interact. energy: -0.960 local terms energy: -78.664116 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -9.977 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -181.138700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.138700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.284777 (E_RNA) where: Base-Base interactions energy: -116.575 where: short stacking energy: -44.666 Base-Backbone interact. energy: -0.522 local terms energy: -68.188050 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 4.146 (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: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -215.148688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.148688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.352482 (E_RNA) where: Base-Base interactions energy: -156.980 where: short stacking energy: -59.847 Base-Backbone interact. energy: -0.638 local terms energy: -61.734025 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -1.760 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: 4.204 (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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -292.382005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.382005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.400401 (E_RNA) where: Base-Base interactions energy: -203.687 where: short stacking energy: -85.285 Base-Backbone interact. energy: -0.522 local terms energy: -88.191321 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -16.542 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: 2 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -305.291862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.291862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.405998 (E_RNA) where: Base-Base interactions energy: -220.017 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.708 local terms energy: -87.681018 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -274.160778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.160778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.829247 (E_RNA) where: Base-Base interactions energy: -191.774 where: short stacking energy: -76.633 Base-Backbone interact. energy: -0.851 local terms energy: -82.203876 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -264.212801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.212801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.410074 (E_RNA) where: Base-Base interactions energy: -175.433 where: short stacking energy: -64.922 Base-Backbone interact. energy: -0.465 local terms energy: -88.512037 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -13.804 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: 3 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -238.481360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.481360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.957840 (E_RNA) where: Base-Base interactions energy: -168.426 where: short stacking energy: -59.607 Base-Backbone interact. energy: -0.599 local terms energy: -72.932604 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -241.053625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.053625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.380849 (E_RNA) where: Base-Base interactions energy: -172.800 where: short stacking energy: -62.774 Base-Backbone interact. energy: -0.789 local terms energy: -67.791381 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -12.460 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: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -222.148365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.148365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.399474 (E_RNA) where: Base-Base interactions energy: -159.919 where: short stacking energy: -57.182 Base-Backbone interact. energy: -0.542 local terms energy: -63.938075 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -10.870 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -200.689109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.689109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.764046 (E_RNA) where: Base-Base interactions energy: -137.166 where: short stacking energy: -54.310 Base-Backbone interact. energy: -0.896 local terms energy: -70.701936 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -286.822058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.822058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.966633 (E_RNA) where: Base-Base interactions energy: -203.242 where: short stacking energy: -83.598 Base-Backbone interact. energy: 0.015 local terms energy: -83.739804 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -288.740558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.740558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.401532 (E_RNA) where: Base-Base interactions energy: -210.765 where: short stacking energy: -76.534 Base-Backbone interact. energy: -0.619 local terms energy: -80.017295 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -277.706045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.706045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.216215 (E_RNA) where: Base-Base interactions energy: -188.194 where: short stacking energy: -83.742 Base-Backbone interact. energy: -1.038 local terms energy: -89.984846 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -289.111544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.111544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.129386 (E_RNA) where: Base-Base interactions energy: -210.902 where: short stacking energy: -79.306 Base-Backbone interact. energy: 4.587 local terms energy: -82.815078 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -248.349490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.349490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.973409 (E_RNA) where: Base-Base interactions energy: -179.041 where: short stacking energy: -61.743 Base-Backbone interact. energy: -0.523 local terms energy: -72.410037 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -8.465 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -241.540757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.540757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998113 (E_RNA) where: Base-Base interactions energy: -174.268 where: short stacking energy: -70.371 Base-Backbone interact. energy: -1.051 local terms energy: -66.678924 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -3.120 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -226.843109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.843109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.794774 (E_RNA) where: Base-Base interactions energy: -169.951 where: short stacking energy: -62.472 Base-Backbone interact. energy: 1.602 local terms energy: -63.445842 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 4.952 (S_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: 41 Temperature: 1.350000 Total energy: -187.079348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.079348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.060788 (E_RNA) where: Base-Base interactions energy: -137.957 where: short stacking energy: -55.473 Base-Backbone interact. energy: -0.216 local terms energy: -52.887858 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -9.278 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -302.440794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.440794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.152374 (E_RNA) where: Base-Base interactions energy: -216.006 where: short stacking energy: -80.689 Base-Backbone interact. energy: 1.662 local terms energy: -89.809027 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -19.695 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: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -292.625673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.625673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.876979 (E_RNA) where: Base-Base interactions energy: -205.610 where: short stacking energy: -77.279 Base-Backbone interact. energy: -0.021 local terms energy: -87.246104 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -16.004 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: 6 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -271.036833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.036833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.403225 (E_RNA) where: Base-Base interactions energy: -189.277 where: short stacking energy: -67.476 Base-Backbone interact. energy: -0.183 local terms energy: -82.942890 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -11.049 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -273.198574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.198574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.845014 (E_RNA) where: Base-Base interactions energy: -197.348 where: short stacking energy: -65.996 Base-Backbone interact. energy: -0.141 local terms energy: -76.356343 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -256.276425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.276425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.400043 (E_RNA) where: Base-Base interactions energy: -177.197 where: short stacking energy: -65.264 Base-Backbone interact. energy: -0.498 local terms energy: -81.704392 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 3.124 (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: 5 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -234.965976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.965976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.468960 (E_RNA) where: Base-Base interactions energy: -162.065 where: short stacking energy: -58.320 Base-Backbone interact. energy: -0.224 local terms energy: -73.179949 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -189.383123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.383123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.953934 (E_RNA) where: Base-Base interactions energy: -131.641 where: short stacking energy: -53.688 Base-Backbone interact. energy: 0.545 local terms energy: -61.857934 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 3.571 (S_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: -208.975842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.975842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.016070 (E_RNA) where: Base-Base interactions energy: -151.209 where: short stacking energy: -56.099 Base-Backbone interact. energy: -0.873 local terms energy: -57.933951 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -300.897027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.897027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.249610 (E_RNA) where: Base-Base interactions energy: -220.581 where: short stacking energy: -79.938 Base-Backbone interact. energy: -1.264 local terms energy: -80.404783 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 1.353 (S_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: 43 Temperature: 0.964286 Total energy: -278.650436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.650436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.673348 (E_RNA) where: Base-Base interactions energy: -201.629 where: short stacking energy: -78.017 Base-Backbone interact. energy: 0.484 local terms energy: -81.528640 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 4.023 (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: 8 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -287.563505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.563505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.111207 (E_RNA) where: Base-Base interactions energy: -198.775 where: short stacking energy: -82.738 Base-Backbone interact. energy: -0.106 local terms energy: -89.230404 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -18.384 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: 4 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -272.326906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.326906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.702677 (E_RNA) where: Base-Base interactions energy: -200.996 where: short stacking energy: -79.969 Base-Backbone interact. energy: -0.796 local terms energy: -70.910308 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -16.019 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: 43 Temperature: 1.157143 Total energy: -245.351764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.351764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.399726 (E_RNA) where: Base-Base interactions energy: -163.345 where: short stacking energy: -59.892 Base-Backbone interact. energy: -0.319 local terms energy: -85.736531 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -11.830 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -232.507777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.507777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.003444 (E_RNA) where: Base-Base interactions energy: -173.107 where: short stacking energy: -73.418 Base-Backbone interact. energy: 9.032 local terms energy: -68.928293 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -13.832 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: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -190.451096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.451096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.491200 (E_RNA) where: Base-Base interactions energy: -137.693 where: short stacking energy: -50.517 Base-Backbone interact. energy: 5.099 local terms energy: -64.897222 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: 7.040 (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: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -240.991053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.991053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.485125 (E_RNA) where: Base-Base interactions energy: -176.491 where: short stacking energy: -60.358 Base-Backbone interact. energy: 2.299 local terms energy: -67.293334 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -9.661 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: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -303.025839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.025839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.812499 (E_RNA) where: Base-Base interactions energy: -212.505 where: short stacking energy: -80.145 Base-Backbone interact. energy: -1.259 local terms energy: -92.047844 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 2.787 (S_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: 44 Temperature: 0.964286 Total energy: -281.111992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.111992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.797033 (E_RNA) where: Base-Base interactions energy: -208.931 where: short stacking energy: -69.992 Base-Backbone interact. energy: 0.605 local terms energy: -76.470590 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -291.122244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.122244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.264374 (E_RNA) where: Base-Base interactions energy: -201.357 where: short stacking energy: -87.303 Base-Backbone interact. energy: -0.266 local terms energy: -89.641493 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -19.456 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: 44 Temperature: 1.092857 Total energy: -280.544931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.544931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.799250 (E_RNA) where: Base-Base interactions energy: -210.776 where: short stacking energy: -81.120 Base-Backbone interact. energy: -0.256 local terms energy: -69.767625 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -0.376 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -249.199642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.199642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.448772 (E_RNA) where: Base-Base interactions energy: -174.645 where: short stacking energy: -70.168 Base-Backbone interact. energy: -0.094 local terms energy: -74.709684 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -233.524539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.524539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.762915 (E_RNA) where: Base-Base interactions energy: -166.230 where: short stacking energy: -70.724 Base-Backbone interact. energy: 1.634 local terms energy: -69.166679 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -13.832 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -255.402671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.402671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.407539 (E_RNA) where: Base-Base interactions energy: -186.820 where: short stacking energy: -61.872 Base-Backbone interact. energy: -1.021 local terms energy: -67.566516 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -10.982 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: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -185.800759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.800759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.431029 (E_RNA) where: Base-Base interactions energy: -125.385 where: short stacking energy: -51.093 Base-Backbone interact. energy: 0.242 local terms energy: -66.287980 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -3.196 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 5.630 (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: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -308.077398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.077398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.107509 (E_RNA) where: Base-Base interactions energy: -220.106 where: short stacking energy: -84.106 Base-Backbone interact. energy: -0.456 local terms energy: -89.544985 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 2.030 (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: 45 Temperature: 0.964286 Total energy: -302.586349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.586349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.872218 (E_RNA) where: Base-Base interactions energy: -213.237 where: short stacking energy: -93.977 Base-Backbone interact. energy: 0.105 local terms energy: -89.740912 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -19.478 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: 6 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -279.428060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.428060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.573167 (E_RNA) where: Base-Base interactions energy: -206.110 where: short stacking energy: -58.461 Base-Backbone interact. energy: -1.304 local terms energy: -72.159494 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -9.405 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: 4 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -268.615287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.615287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.344858 (E_RNA) where: Base-Base interactions energy: -192.691 where: short stacking energy: -72.999 Base-Backbone interact. energy: -0.914 local terms energy: -75.739740 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -233.704247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.704247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.930800 (E_RNA) where: Base-Base interactions energy: -172.982 where: short stacking energy: -58.866 Base-Backbone interact. energy: -0.284 local terms energy: -60.665219 where: bonds (distance) C4'-P energy: -6.778 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -8.737 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: 1 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -259.733373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.733373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.817205 (E_RNA) where: Base-Base interactions energy: -181.675 where: short stacking energy: -70.826 Base-Backbone interact. energy: 0.347 local terms energy: -78.490089 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -15.033 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: 5 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -244.207147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.207147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.446409 (E_RNA) where: Base-Base interactions energy: -169.035 where: short stacking energy: -62.623 Base-Backbone interact. energy: 0.552 local terms energy: -75.962862 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -12.493 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: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -208.715639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.715639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.278700 (E_RNA) where: Base-Base interactions energy: -136.704 where: short stacking energy: -60.642 Base-Backbone interact. energy: -0.218 local terms energy: -77.356504 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -305.137164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.137164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.361975 (E_RNA) where: Base-Base interactions energy: -215.868 where: short stacking energy: -90.436 Base-Backbone interact. energy: 0.638 local terms energy: -90.132541 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -308.654511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.654511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.874995 (E_RNA) where: Base-Base interactions energy: -232.434 where: short stacking energy: -86.436 Base-Backbone interact. energy: 0.354 local terms energy: -77.795660 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 1.220 (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: 4 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -272.556474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.556474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.072947 (E_RNA) where: Base-Base interactions energy: -184.945 where: short stacking energy: -79.864 Base-Backbone interact. energy: -1.248 local terms energy: -86.879656 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -276.531482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.531482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.785746 (E_RNA) where: Base-Base interactions energy: -201.084 where: short stacking energy: -57.783 Base-Backbone interact. energy: 0.983 local terms energy: -76.684927 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -258.504401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.504401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.522178 (E_RNA) where: Base-Base interactions energy: -182.726 where: short stacking energy: -67.811 Base-Backbone interact. energy: -0.199 local terms energy: -75.596776 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -11.596 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: 3 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -242.510253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.510253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.827220 (E_RNA) where: Base-Base interactions energy: -177.160 where: short stacking energy: -67.705 Base-Backbone interact. energy: 0.060 local terms energy: -65.726778 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -2.927 tors. eta vs tors. theta energy: -11.090 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: 5 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -242.290369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.290369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.447693 (E_RNA) where: Base-Base interactions energy: -167.166 where: short stacking energy: -73.526 Base-Backbone interact. energy: -0.251 local terms energy: -75.031085 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -18.186 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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -212.248364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.248364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.896163 (E_RNA) where: Base-Base interactions energy: -158.388 where: short stacking energy: -71.592 Base-Backbone interact. energy: -0.318 local terms energy: -60.190482 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -7.101 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -12.691 Dist. restrs. and SS energy: 6.648 (S_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: 47 Temperature: 0.900000 Total energy: -302.290653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.290653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.380622 (E_RNA) where: Base-Base interactions energy: -207.555 where: short stacking energy: -84.940 Base-Backbone interact. energy: 0.283 local terms energy: -95.108636 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -281.329720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.329720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.428563 (E_RNA) where: Base-Base interactions energy: -197.040 where: short stacking energy: -73.611 Base-Backbone interact. energy: -1.138 local terms energy: -85.250622 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -21.648 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: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -255.090313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.090313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.170513 (E_RNA) where: Base-Base interactions energy: -180.196 where: short stacking energy: -64.485 Base-Backbone interact. energy: -0.436 local terms energy: -75.538868 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -280.286356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.286356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.307045 (E_RNA) where: Base-Base interactions energy: -203.166 where: short stacking energy: -75.813 Base-Backbone interact. energy: -0.234 local terms energy: -76.907097 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -14.610 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: 6 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -239.703288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.703288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.847421 (E_RNA) where: Base-Base interactions energy: -172.092 where: short stacking energy: -53.711 Base-Backbone interact. energy: 0.481 local terms energy: -68.236573 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -13.455 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: 5 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -266.934836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.934836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.424239 (E_RNA) where: Base-Base interactions energy: -184.433 where: short stacking energy: -79.843 Base-Backbone interact. energy: -0.188 local terms energy: -82.803181 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -18.857 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: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -246.539757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.539757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.896641 (E_RNA) where: Base-Base interactions energy: -178.111 where: short stacking energy: -63.577 Base-Backbone interact. energy: 0.596 local terms energy: -69.381914 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -11.981 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -181.674742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.674742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.830892 (E_RNA) where: Base-Base interactions energy: -136.085 where: short stacking energy: -54.745 Base-Backbone interact. energy: -0.403 local terms energy: -51.342978 where: bonds (distance) C4'-P energy: -8.030 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -3.413 tors. eta vs tors. theta energy: -10.676 Dist. restrs. and SS energy: 6.156 (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: 48 Temperature: 0.900000 Total energy: -299.641829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.641829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.646789 (E_RNA) where: Base-Base interactions energy: -218.003 where: short stacking energy: -91.052 Base-Backbone interact. energy: 0.212 local terms energy: -81.856350 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -18.304 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: 48 Temperature: 0.964286 Total energy: -291.173347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.173347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.707928 (E_RNA) where: Base-Base interactions energy: -209.101 where: short stacking energy: -69.713 Base-Backbone interact. energy: -0.817 local terms energy: -84.789996 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -286.368743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.368743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.667297 (E_RNA) where: Base-Base interactions energy: -211.591 where: short stacking energy: -82.896 Base-Backbone interact. energy: -0.198 local terms energy: -74.878697 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -17.124 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -264.963243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.963243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.405055 (E_RNA) where: Base-Base interactions energy: -193.861 where: short stacking energy: -68.750 Base-Backbone interact. energy: -0.118 local terms energy: -71.425944 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -8.917 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -14.069 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: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -270.513431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.513431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.014993 (E_RNA) where: Base-Base interactions energy: -192.028 where: short stacking energy: -70.942 Base-Backbone interact. energy: -0.095 local terms energy: -78.891526 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -247.779197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.779197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.143422 (E_RNA) where: Base-Base interactions energy: -175.173 where: short stacking energy: -63.510 Base-Backbone interact. energy: -0.342 local terms energy: -72.628290 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -11.674 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -252.033029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.033029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.578484 (E_RNA) where: Base-Base interactions energy: -176.217 where: short stacking energy: -63.559 Base-Backbone interact. energy: -0.848 local terms energy: -75.513190 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -12.770 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: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -182.678607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.678607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.897708 (E_RNA) where: Base-Base interactions energy: -125.954 where: short stacking energy: -42.686 Base-Backbone interact. energy: -0.502 local terms energy: -61.441591 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 5.219 (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: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -289.827544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.827544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.085600 (E_RNA) where: Base-Base interactions energy: -206.008 where: short stacking energy: -85.253 Base-Backbone interact. energy: -0.698 local terms energy: -83.380017 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -280.970136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.970136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.228142 (E_RNA) where: Base-Base interactions energy: -203.181 where: short stacking energy: -77.684 Base-Backbone interact. energy: -0.163 local terms energy: -77.884837 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -289.054843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.054843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.974086 (E_RNA) where: Base-Base interactions energy: -211.574 where: short stacking energy: -77.687 Base-Backbone interact. energy: -1.258 local terms energy: -79.142472 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -270.209818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.209818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.453673 (E_RNA) where: Base-Base interactions energy: -194.376 where: short stacking energy: -73.677 Base-Backbone interact. energy: 0.443 local terms energy: -76.520470 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -252.963859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.963859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.615879 (E_RNA) where: Base-Base interactions energy: -183.461 where: short stacking energy: -75.601 Base-Backbone interact. energy: -0.751 local terms energy: -70.403814 where: bonds (distance) C4'-P energy: -8.700 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -251.444378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.444378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.553925 (E_RNA) where: Base-Base interactions energy: -186.259 where: short stacking energy: -67.264 Base-Backbone interact. energy: 3.984 local terms energy: -69.278269 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -238.581026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.581026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.758450 (E_RNA) where: Base-Base interactions energy: -163.824 where: short stacking energy: -56.385 Base-Backbone interact. energy: -1.040 local terms energy: -73.895200 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -180.965304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.965304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.737249 (E_RNA) where: Base-Base interactions energy: -128.808 where: short stacking energy: -54.381 Base-Backbone interact. energy: 0.361 local terms energy: -64.290036 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 11.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -298.040213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.040213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.068601 (E_RNA) where: Base-Base interactions energy: -211.551 where: short stacking energy: -82.995 Base-Backbone interact. energy: 0.285 local terms energy: -86.802385 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -17.388 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: 50 Temperature: 0.964286 Total energy: -278.970555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.970555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.002090 (E_RNA) where: Base-Base interactions energy: -195.791 where: short stacking energy: -71.101 Base-Backbone interact. energy: -0.914 local terms energy: -82.297099 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -13.025 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: 2 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -280.966298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.966298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.935147 (E_RNA) where: Base-Base interactions energy: -210.122 where: short stacking energy: -83.039 Base-Backbone interact. energy: -1.844 local terms energy: -71.968971 where: bonds (distance) C4'-P energy: -8.550 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -290.503109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.503109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.567181 (E_RNA) where: Base-Base interactions energy: -208.857 where: short stacking energy: -77.590 Base-Backbone interact. energy: -1.224 local terms energy: -80.487054 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -9.020 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: 6 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -269.869923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.869923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.101583 (E_RNA) where: Base-Base interactions energy: -196.997 where: short stacking energy: -61.278 Base-Backbone interact. energy: 1.259 local terms energy: -74.363099 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -250.999450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.999450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.920523 (E_RNA) where: Base-Base interactions energy: -176.101 where: short stacking energy: -72.302 Base-Backbone interact. energy: 0.910 local terms energy: -76.729674 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -239.831103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.831103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.852719 (E_RNA) where: Base-Base interactions energy: -166.104 where: short stacking energy: -64.970 Base-Backbone interact. energy: -0.442 local terms energy: -73.306623 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -8.100 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: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -176.329897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.329897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.011786 (E_RNA) where: Base-Base interactions energy: -125.771 where: short stacking energy: -53.284 Base-Backbone interact. energy: -0.653 local terms energy: -62.587108 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 12.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -292.892590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.892590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.066169 (E_RNA) where: Base-Base interactions energy: -205.491 where: short stacking energy: -83.012 Base-Backbone interact. energy: -0.374 local terms energy: -87.201052 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -302.081011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.081011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.539896 (E_RNA) where: Base-Base interactions energy: -211.978 where: short stacking energy: -93.767 Base-Backbone interact. energy: -0.156 local terms energy: -90.405602 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -18.351 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: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -286.670633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.670633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.362535 (E_RNA) where: Base-Base interactions energy: -205.968 where: short stacking energy: -76.434 Base-Backbone interact. energy: -0.516 local terms energy: -81.877909 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -17.204 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: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -269.607773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.607773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.643785 (E_RNA) where: Base-Base interactions energy: -184.634 where: short stacking energy: -64.394 Base-Backbone interact. energy: -1.344 local terms energy: -83.665927 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -15.397 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: 5 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -278.288378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.288378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.343412 (E_RNA) where: Base-Base interactions energy: -205.968 where: short stacking energy: -79.480 Base-Backbone interact. energy: -0.206 local terms energy: -72.169350 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -14.044 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: 3 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -242.052340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.052340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.161612 (E_RNA) where: Base-Base interactions energy: -164.811 where: short stacking energy: -53.432 Base-Backbone interact. energy: -1.428 local terms energy: -75.923276 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -12.979 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: 4 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -239.811997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.811997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.866868 (E_RNA) where: Base-Base interactions energy: -167.100 where: short stacking energy: -70.388 Base-Backbone interact. energy: -0.817 local terms energy: -73.949968 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 2.055 (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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -158.647244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.647244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.173239 (E_RNA) where: Base-Base interactions energy: -119.296 where: short stacking energy: -42.197 Base-Backbone interact. energy: -1.761 local terms energy: -47.117016 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -5.634 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 9.526 (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: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -319.347491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.347491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.420487 (E_RNA) where: Base-Base interactions energy: -221.267 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.104 local terms energy: -98.049653 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -20.320 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: 1 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -289.267359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.267359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.267359 (E_RNA) where: Base-Base interactions energy: -207.821 where: short stacking energy: -80.397 Base-Backbone interact. energy: -0.129 local terms energy: -81.317442 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -263.707545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.707545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.426124 (E_RNA) where: Base-Base interactions energy: -183.947 where: short stacking energy: -70.691 Base-Backbone interact. energy: -0.540 local terms energy: -80.939426 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -271.059428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.059428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.085907 (E_RNA) where: Base-Base interactions energy: -195.232 where: short stacking energy: -71.993 Base-Backbone interact. energy: -0.897 local terms energy: -74.957184 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -16.565 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: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -287.184953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.184953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.227954 (E_RNA) where: Base-Base interactions energy: -211.060 where: short stacking energy: -79.095 Base-Backbone interact. energy: -0.447 local terms energy: -75.720399 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -16.229 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: 52 Temperature: 1.221429 Total energy: -256.627406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.627406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.739314 (E_RNA) where: Base-Base interactions energy: -173.629 where: short stacking energy: -66.294 Base-Backbone interact. energy: 0.562 local terms energy: -83.672425 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -237.953177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.953177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.676476 (E_RNA) where: Base-Base interactions energy: -159.250 where: short stacking energy: -62.998 Base-Backbone interact. energy: -0.692 local terms energy: -79.734164 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -192.236716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.236716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.294503 (E_RNA) where: Base-Base interactions energy: -129.636 where: short stacking energy: -55.585 Base-Backbone interact. energy: -1.129 local terms energy: -68.529469 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 7.058 (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: 53 Temperature: 0.900000 Total energy: -309.322729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.322729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.359524 (E_RNA) where: Base-Base interactions energy: -220.533 where: short stacking energy: -98.374 Base-Backbone interact. energy: -0.937 local terms energy: -87.890144 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -287.633841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.633841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.736206 (E_RNA) where: Base-Base interactions energy: -211.651 where: short stacking energy: -80.086 Base-Backbone interact. energy: 2.332 local terms energy: -78.416934 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -13.956 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: 2 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -263.727874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.727874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.291138 (E_RNA) where: Base-Base interactions energy: -183.152 where: short stacking energy: -79.461 Base-Backbone interact. energy: -0.118 local terms energy: -83.020775 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -281.918473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.918473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.084597 (E_RNA) where: Base-Base interactions energy: -198.999 where: short stacking energy: -80.596 Base-Backbone interact. energy: -0.104 local terms energy: -82.981104 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -13.982 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: 6 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -263.867271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.867271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.964292 (E_RNA) where: Base-Base interactions energy: -199.055 where: short stacking energy: -68.820 Base-Backbone interact. energy: -3.134 local terms energy: -61.775530 where: bonds (distance) C4'-P energy: -9.472 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -10.073 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: 53 Temperature: 1.221429 Total energy: -246.595886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.595886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.911352 (E_RNA) where: Base-Base interactions energy: -167.403 where: short stacking energy: -69.454 Base-Backbone interact. energy: -1.318 local terms energy: -79.190411 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -13.445 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -242.615101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.615101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.842608 (E_RNA) where: Base-Base interactions energy: -171.414 where: short stacking energy: -64.383 Base-Backbone interact. energy: 0.434 local terms energy: -71.862400 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -193.297592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.297592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.159649 (E_RNA) where: Base-Base interactions energy: -136.547 where: short stacking energy: -57.745 Base-Backbone interact. energy: -0.623 local terms energy: -63.989314 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -294.011502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.011502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.062601 (E_RNA) where: Base-Base interactions energy: -214.954 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.962 local terms energy: -78.147268 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -14.624 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: 8 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -309.066157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.066157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.248971 (E_RNA) where: Base-Base interactions energy: -224.354 where: short stacking energy: -97.910 Base-Backbone interact. energy: -0.630 local terms energy: -84.265383 where: bonds (distance) C4'-P energy: -6.605 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -20.553 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: 54 Temperature: 1.028571 Total energy: -289.657476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.657476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.750587 (E_RNA) where: Base-Base interactions energy: -204.190 where: short stacking energy: -78.593 Base-Backbone interact. energy: -0.171 local terms energy: -85.389792 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -18.242 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: 2 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -273.279652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.279652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.632496 (E_RNA) where: Base-Base interactions energy: -192.913 where: short stacking energy: -76.772 Base-Backbone interact. energy: -0.300 local terms energy: -81.418975 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -264.294124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.294124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.466353 (E_RNA) where: Base-Base interactions energy: -198.436 where: short stacking energy: -69.617 Base-Backbone interact. energy: -1.366 local terms energy: -64.664950 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -236.965038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.965038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.693144 (E_RNA) where: Base-Base interactions energy: -160.634 where: short stacking energy: -60.940 Base-Backbone interact. energy: -0.413 local terms energy: -78.645948 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -210.914074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.914074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.794398 (E_RNA) where: Base-Base interactions energy: -145.451 where: short stacking energy: -52.298 Base-Backbone interact. energy: 0.311 local terms energy: -72.654683 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 6.880 (S_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: 54 Temperature: 1.350000 Total energy: -237.059827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.059827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.159592 (E_RNA) where: Base-Base interactions energy: -167.321 where: short stacking energy: -59.172 Base-Backbone interact. energy: -1.001 local terms energy: -68.837123 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -10.170 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: 55 Temperature: 0.900000 Total energy: -297.706669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.706669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.762018 (E_RNA) where: Base-Base interactions energy: -205.195 where: short stacking energy: -84.783 Base-Backbone interact. energy: 0.472 local terms energy: -93.038573 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -16.726 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: 55 Temperature: 0.964286 Total energy: -312.614775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.614775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.839253 (E_RNA) where: Base-Base interactions energy: -220.578 where: short stacking energy: -88.810 Base-Backbone interact. energy: 1.024 local terms energy: -93.285585 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -302.325896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.325896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.523563 (E_RNA) where: Base-Base interactions energy: -216.970 where: short stacking energy: -85.648 Base-Backbone interact. energy: 0.378 local terms energy: -85.931745 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -20.184 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: 6 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -284.938895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.938895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.123185 (E_RNA) where: Base-Base interactions energy: -199.292 where: short stacking energy: -75.832 Base-Backbone interact. energy: 0.067 local terms energy: -85.898387 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -17.757 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: 2 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -238.617724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.617724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.768503 (E_RNA) where: Base-Base interactions energy: -166.736 where: short stacking energy: -62.432 Base-Backbone interact. energy: -0.576 local terms energy: -73.457216 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 2.151 (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: 7 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -227.823581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.823581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.981851 (E_RNA) where: Base-Base interactions energy: -149.171 where: short stacking energy: -60.324 Base-Backbone interact. energy: -0.317 local terms energy: -82.493599 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -243.134096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.134096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.840532 (E_RNA) where: Base-Base interactions energy: -173.605 where: short stacking energy: -73.074 Base-Backbone interact. energy: -0.114 local terms energy: -70.121818 where: bonds (distance) C4'-P energy: -8.646 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -8.991 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -18.020 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -229.371457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.371457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.405197 (E_RNA) where: Base-Base interactions energy: -176.495 where: short stacking energy: -59.895 Base-Backbone interact. energy: -0.847 local terms energy: -52.063309 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -5.901 flat angles P-C4'-P energy: -3.850 tors. eta vs tors. theta energy: -13.804 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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -311.301022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.301022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.343325 (E_RNA) where: Base-Base interactions energy: -218.517 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.143 local terms energy: -92.682884 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -288.996803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.996803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.042057 (E_RNA) where: Base-Base interactions energy: -207.754 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.505 local terms energy: -80.784030 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -290.936047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.936047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.055227 (E_RNA) where: Base-Base interactions energy: -208.545 where: short stacking energy: -77.971 Base-Backbone interact. energy: -0.153 local terms energy: -82.358120 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -16.211 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: 8 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -287.178378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.178378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.470992 (E_RNA) where: Base-Base interactions energy: -204.378 where: short stacking energy: -82.701 Base-Backbone interact. energy: -0.272 local terms energy: -82.820492 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -17.231 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: 2 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -271.205391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.205391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.248829 (E_RNA) where: Base-Base interactions energy: -183.196 where: short stacking energy: -64.338 Base-Backbone interact. energy: -1.184 local terms energy: -88.868365 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 2.043 (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: 56 Temperature: 1.221429 Total energy: -221.740044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.740044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.664375 (E_RNA) where: Base-Base interactions energy: -157.412 where: short stacking energy: -65.081 Base-Backbone interact. energy: -1.566 local terms energy: -68.687039 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -12.983 Dist. restrs. and SS energy: 5.924 (S_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: -248.178446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.178446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.027455 (E_RNA) where: Base-Base interactions energy: -174.064 where: short stacking energy: -77.244 Base-Backbone interact. energy: -1.325 local terms energy: -74.637609 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 1.849 (S_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: 56 Temperature: 1.350000 Total energy: -226.312059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.312059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.441242 (E_RNA) where: Base-Base interactions energy: -164.228 where: short stacking energy: -57.328 Base-Backbone interact. energy: -0.271 local terms energy: -61.943057 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -3.128 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -316.163774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.163774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.174766 (E_RNA) where: Base-Base interactions energy: -230.434 where: short stacking energy: -91.817 Base-Backbone interact. energy: -0.114 local terms energy: -85.626745 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -22.416 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: 57 Temperature: 0.964286 Total energy: -303.198160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.198160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.198160 (E_RNA) where: Base-Base interactions energy: -213.634 where: short stacking energy: -77.099 Base-Backbone interact. energy: -0.357 local terms energy: -89.206773 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -277.389273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.389273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.420502 (E_RNA) where: Base-Base interactions energy: -189.663 where: short stacking energy: -81.032 Base-Backbone interact. energy: -0.204 local terms energy: -87.553108 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -19.254 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: 57 Temperature: 1.092857 Total energy: -288.209171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.209171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.293810 (E_RNA) where: Base-Base interactions energy: -206.343 where: short stacking energy: -79.038 Base-Backbone interact. energy: 0.228 local terms energy: -82.178894 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -14.701 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: 2 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -266.607583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.607583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.519004 (E_RNA) where: Base-Base interactions energy: -195.950 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.826 local terms energy: -72.742508 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -214.034208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.034208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.988314 (E_RNA) where: Base-Base interactions energy: -143.495 where: short stacking energy: -49.804 Base-Backbone interact. energy: -0.345 local terms energy: -75.147496 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 4.954 (S_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: 57 Temperature: 1.285714 Total energy: -231.260496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.260496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.691848 (E_RNA) where: Base-Base interactions energy: -168.173 where: short stacking energy: -71.763 Base-Backbone interact. energy: 0.498 local terms energy: -64.017089 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -9.603 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -11.174 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: 57 Temperature: 1.350000 Total energy: -220.409089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.409089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.624948 (E_RNA) where: Base-Base interactions energy: -157.983 where: short stacking energy: -53.481 Base-Backbone interact. energy: -0.612 local terms energy: -62.029888 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -7.377 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -317.054989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.054989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.115651 (E_RNA) where: Base-Base interactions energy: -226.158 where: short stacking energy: -94.773 Base-Backbone interact. energy: -0.205 local terms energy: -90.753241 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -17.744 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: 6 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -285.649689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.649689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.698779 (E_RNA) where: Base-Base interactions energy: -208.051 where: short stacking energy: -79.194 Base-Backbone interact. energy: -0.486 local terms energy: -77.161843 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -288.711573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.711573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.775046 (E_RNA) where: Base-Base interactions energy: -202.966 where: short stacking energy: -76.138 Base-Backbone interact. energy: -0.384 local terms energy: -85.425135 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -264.292551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.292551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.329228 (E_RNA) where: Base-Base interactions energy: -184.896 where: short stacking energy: -83.418 Base-Backbone interact. energy: -0.511 local terms energy: -78.922432 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -17.246 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: 2 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -256.840625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.840625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.119672 (E_RNA) where: Base-Base interactions energy: -182.330 where: short stacking energy: -71.671 Base-Backbone interact. energy: 0.669 local terms energy: -79.458609 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 4.279 (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: 7 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -215.996772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.996772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.422914 (E_RNA) where: Base-Base interactions energy: -143.314 where: short stacking energy: -59.075 Base-Backbone interact. energy: -1.426 local terms energy: -79.682875 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 8.426 (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: 3 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -221.501447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.501447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.656816 (E_RNA) where: Base-Base interactions energy: -162.697 where: short stacking energy: -60.588 Base-Backbone interact. energy: 0.240 local terms energy: -59.199797 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -237.356812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.356812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.403442 (E_RNA) where: Base-Base interactions energy: -173.078 where: short stacking energy: -61.469 Base-Backbone interact. energy: -0.333 local terms energy: -63.991647 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -7.525 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: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -316.133896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.133896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.175382 (E_RNA) where: Base-Base interactions energy: -221.961 where: short stacking energy: -90.422 Base-Backbone interact. energy: -0.453 local terms energy: -93.761584 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -327.053290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.053290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.517831 (E_RNA) where: Base-Base interactions energy: -230.639 where: short stacking energy: -95.518 Base-Backbone interact. energy: -0.222 local terms energy: -96.656474 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -19.089 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: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -278.026747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.026747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.395722 (E_RNA) where: Base-Base interactions energy: -203.365 where: short stacking energy: -59.000 Base-Backbone interact. energy: 0.764 local terms energy: -75.794780 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -276.618210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.618210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.464715 (E_RNA) where: Base-Base interactions energy: -190.247 where: short stacking energy: -76.561 Base-Backbone interact. energy: -1.008 local terms energy: -87.209509 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 1.847 (S_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: 59 Temperature: 1.157143 Total energy: -276.064801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.064801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.235998 (E_RNA) where: Base-Base interactions energy: -197.787 where: short stacking energy: -80.243 Base-Backbone interact. energy: -0.124 local terms energy: -78.325367 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -18.067 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: 3 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -234.019575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.019575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.971107 (E_RNA) where: Base-Base interactions energy: -166.330 where: short stacking energy: -65.590 Base-Backbone interact. energy: 0.169 local terms energy: -68.809514 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.952 (S_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: 59 Temperature: 1.285714 Total energy: -203.447497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.447497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.566106 (E_RNA) where: Base-Base interactions energy: -148.018 where: short stacking energy: -56.917 Base-Backbone interact. energy: -0.436 local terms energy: -62.112570 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -235.613877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.613877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.748537 (E_RNA) where: Base-Base interactions energy: -174.036 where: short stacking energy: -66.556 Base-Backbone interact. energy: -0.872 local terms energy: -60.840162 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -3.693 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -326.657009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.657009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.928959 (E_RNA) where: Base-Base interactions energy: -230.973 where: short stacking energy: -96.481 Base-Backbone interact. energy: 3.258 local terms energy: -99.214233 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -22.015 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: 5 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -307.745771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.745771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.793053 (E_RNA) where: Base-Base interactions energy: -220.925 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.318 local terms energy: -86.550513 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -16.914 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: 6 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -281.880931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.880931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.921984 (E_RNA) where: Base-Base interactions energy: -203.024 where: short stacking energy: -74.613 Base-Backbone interact. energy: -0.673 local terms energy: -78.225179 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -16.831 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: 2 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -267.463701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.463701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.479272 (E_RNA) where: Base-Base interactions energy: -181.564 where: short stacking energy: -72.780 Base-Backbone interact. energy: -0.170 local terms energy: -88.745566 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -289.713602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.713602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.053387 (E_RNA) where: Base-Base interactions energy: -196.000 where: short stacking energy: -89.183 Base-Backbone interact. energy: -0.248 local terms energy: -93.805608 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -24.072 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: 3 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -242.387611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.387611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.548562 (E_RNA) where: Base-Base interactions energy: -163.625 where: short stacking energy: -54.862 Base-Backbone interact. energy: 0.909 local terms energy: -79.832474 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -222.112875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.112875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.855137 (E_RNA) where: Base-Base interactions energy: -156.321 where: short stacking energy: -54.914 Base-Backbone interact. energy: 0.120 local terms energy: -66.654127 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -10.707 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: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -192.643008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.643008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.526505 (E_RNA) where: Base-Base interactions energy: -148.607 where: short stacking energy: -56.219 Base-Backbone interact. energy: -0.665 local terms energy: -51.254312 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -0.720 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 7.883 (S_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: 61 Temperature: 0.900000 Total energy: -317.193243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.193243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.372767 (E_RNA) where: Base-Base interactions energy: -224.164 where: short stacking energy: -91.090 Base-Backbone interact. energy: -0.543 local terms energy: -92.666101 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -20.420 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -306.561545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.561545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.716319 (E_RNA) where: Base-Base interactions energy: -213.807 where: short stacking energy: -82.117 Base-Backbone interact. energy: -0.707 local terms energy: -92.202681 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -18.281 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: 6 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -285.527687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.527687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.827410 (E_RNA) where: Base-Base interactions energy: -209.529 where: short stacking energy: -64.668 Base-Backbone interact. energy: -0.481 local terms energy: -75.816793 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -11.564 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: 1 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -295.895614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.895614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.015663 (E_RNA) where: Base-Base interactions energy: -200.901 where: short stacking energy: -87.297 Base-Backbone interact. energy: -0.580 local terms energy: -94.534446 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -268.276523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.276523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.324245 (E_RNA) where: Base-Base interactions energy: -189.014 where: short stacking energy: -68.582 Base-Backbone interact. energy: -0.590 local terms energy: -79.720148 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -242.957068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.957068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.187054 (E_RNA) where: Base-Base interactions energy: -168.815 where: short stacking energy: -55.481 Base-Backbone interact. energy: -0.570 local terms energy: -73.801327 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -8.159 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: 4 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -237.758733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.758733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.732016 (E_RNA) where: Base-Base interactions energy: -170.903 where: short stacking energy: -62.253 Base-Backbone interact. energy: -2.539 local terms energy: -65.289610 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -10.662 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: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -186.432485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.432485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.685928 (E_RNA) where: Base-Base interactions energy: -121.657 where: short stacking energy: -43.136 Base-Backbone interact. energy: -0.471 local terms energy: -69.558665 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 5.253 (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: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -316.596240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.596240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.783660 (E_RNA) where: Base-Base interactions energy: -234.694 where: short stacking energy: -93.367 Base-Backbone interact. energy: 0.378 local terms energy: -82.468290 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -318.454806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.454806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.688453 (E_RNA) where: Base-Base interactions energy: -221.613 where: short stacking energy: -90.824 Base-Backbone interact. energy: -0.428 local terms energy: -96.647359 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -299.895457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.895457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.991731 (E_RNA) where: Base-Base interactions energy: -214.912 where: short stacking energy: -83.324 Base-Backbone interact. energy: 1.715 local terms energy: -86.794593 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -22.396 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: 6 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -282.058405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.058405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.137888 (E_RNA) where: Base-Base interactions energy: -191.010 where: short stacking energy: -68.486 Base-Backbone interact. energy: -0.755 local terms energy: -90.372867 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -16.313 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: 2 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -263.433945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.433945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.092589 (E_RNA) where: Base-Base interactions energy: -189.765 where: short stacking energy: -70.986 Base-Backbone interact. energy: 0.818 local terms energy: -77.145556 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. 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: -238.805839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.805839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.090505 (E_RNA) where: Base-Base interactions energy: -163.714 where: short stacking energy: -57.077 Base-Backbone interact. energy: -0.111 local terms energy: -75.265636 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -224.710447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.710447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.169724 (E_RNA) where: Base-Base interactions energy: -164.091 where: short stacking energy: -59.229 Base-Backbone interact. energy: -0.401 local terms energy: -60.677128 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -9.808 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -12.388 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: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -197.706705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.706705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.950606 (E_RNA) where: Base-Base interactions energy: -137.826 where: short stacking energy: -58.357 Base-Backbone interact. energy: -0.375 local terms energy: -68.749719 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 9.244 (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: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -334.297764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.297764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.545622 (E_RNA) where: Base-Base interactions energy: -242.820 where: short stacking energy: -81.979 Base-Backbone interact. energy: -0.491 local terms energy: -91.234272 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -18.848 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: 1 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -310.402256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.402256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.427577 (E_RNA) where: Base-Base interactions energy: -217.051 where: short stacking energy: -87.054 Base-Backbone interact. energy: -0.075 local terms energy: -93.302018 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -289.682675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.682675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.843606 (E_RNA) where: Base-Base interactions energy: -205.514 where: short stacking energy: -86.287 Base-Backbone interact. energy: -0.489 local terms energy: -83.840501 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -265.975915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.975915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.753175 (E_RNA) where: Base-Base interactions energy: -200.622 where: short stacking energy: -69.899 Base-Backbone interact. energy: 0.879 local terms energy: -72.010673 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -265.270884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.270884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.442975 (E_RNA) where: Base-Base interactions energy: -188.487 where: short stacking energy: -76.324 Base-Backbone interact. energy: -0.617 local terms energy: -76.338627 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -4.553 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -260.738598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.738598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.548592 (E_RNA) where: Base-Base interactions energy: -183.128 where: short stacking energy: -74.661 Base-Backbone interact. energy: 0.353 local terms energy: -80.773031 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -235.063967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.063967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.255973 (E_RNA) where: Base-Base interactions energy: -160.378 where: short stacking energy: -59.047 Base-Backbone interact. energy: -0.079 local terms energy: -74.798244 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -11.776 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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -221.698752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.698752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.753690 (E_RNA) where: Base-Base interactions energy: -146.221 where: short stacking energy: -55.386 Base-Backbone interact. energy: 1.583 local terms energy: -82.115805 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -325.644759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.644759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.882914 (E_RNA) where: Base-Base interactions energy: -231.023 where: short stacking energy: -85.446 Base-Backbone interact. energy: -0.500 local terms energy: -94.359653 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -303.383437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.383437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.449280 (E_RNA) where: Base-Base interactions energy: -213.251 where: short stacking energy: -84.539 Base-Backbone interact. energy: 0.902 local terms energy: -91.099904 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -19.790 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: 64 Temperature: 1.028571 Total energy: -288.330289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.330289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.415823 (E_RNA) where: Base-Base interactions energy: -205.130 where: short stacking energy: -75.651 Base-Backbone interact. energy: 1.135 local terms energy: -84.420667 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -271.092377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.092377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.039457 (E_RNA) where: Base-Base interactions energy: -202.205 where: short stacking energy: -72.109 Base-Backbone interact. energy: -0.816 local terms energy: -72.018891 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -263.968046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.968046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.530129 (E_RNA) where: Base-Base interactions energy: -183.334 where: short stacking energy: -72.572 Base-Backbone interact. energy: 0.507 local terms energy: -81.702680 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -17.876 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -238.275117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.275117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.412124 (E_RNA) where: Base-Base interactions energy: -160.270 where: short stacking energy: -61.288 Base-Backbone interact. energy: -0.115 local terms energy: -79.027738 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -12.091 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: 3 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -240.759290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.759290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.953128 (E_RNA) where: Base-Base interactions energy: -161.239 where: short stacking energy: -57.982 Base-Backbone interact. energy: -0.682 local terms energy: -79.031616 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -11.182 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: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -208.348278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.348278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.741789 (E_RNA) where: Base-Base interactions energy: -156.175 where: short stacking energy: -65.641 Base-Backbone interact. energy: -0.053 local terms energy: -57.513401 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -328.299181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.299181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.490017 (E_RNA) where: Base-Base interactions energy: -235.338 where: short stacking energy: -90.734 Base-Backbone interact. energy: -1.304 local terms energy: -91.847554 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -18.856 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: 1 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -313.534609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.534609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.636202 (E_RNA) where: Base-Base interactions energy: -217.153 where: short stacking energy: -93.350 Base-Backbone interact. energy: -0.277 local terms energy: -96.206708 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -19.727 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: 8 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -284.676337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.676337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.912802 (E_RNA) where: Base-Base interactions energy: -200.900 where: short stacking energy: -84.440 Base-Backbone interact. energy: -0.670 local terms energy: -83.342972 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -270.956787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.956787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.547778 (E_RNA) where: Base-Base interactions energy: -192.231 where: short stacking energy: -71.121 Base-Backbone interact. energy: -0.369 local terms energy: -80.947930 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -263.174754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.174754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.226531 (E_RNA) where: Base-Base interactions energy: -182.714 where: short stacking energy: -70.731 Base-Backbone interact. energy: -0.895 local terms energy: -79.617933 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -11.630 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: 3 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -230.231061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.231061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.390322 (E_RNA) where: Base-Base interactions energy: -164.894 where: short stacking energy: -60.071 Base-Backbone interact. energy: -0.399 local terms energy: -65.097961 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -7.004 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: 4 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -227.770555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.770555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.069866 (E_RNA) where: Base-Base interactions energy: -156.355 where: short stacking energy: -59.016 Base-Backbone interact. energy: -0.470 local terms energy: -71.244835 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -12.833 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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -194.968873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.968873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.615195 (E_RNA) where: Base-Base interactions energy: -147.273 where: short stacking energy: -48.011 Base-Backbone interact. energy: -0.929 local terms energy: -51.413791 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -5.320 Dist. restrs. and SS energy: 4.646 (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: 66 Temperature: 0.900000 Total energy: -322.786805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.786805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.789925 (E_RNA) where: Base-Base interactions energy: -237.424 where: short stacking energy: -100.526 Base-Backbone interact. energy: 1.870 local terms energy: -87.235872 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -10.270 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -322.737246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.737246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.979093 (E_RNA) where: Base-Base interactions energy: -240.761 where: short stacking energy: -88.240 Base-Backbone interact. energy: 0.819 local terms energy: -83.037178 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -8.634 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -303.894496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.894496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.949065 (E_RNA) where: Base-Base interactions energy: -211.826 where: short stacking energy: -89.686 Base-Backbone interact. energy: 1.893 local terms energy: -94.016054 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -21.855 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: 2 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -261.010472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.010472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.910707 (E_RNA) where: Base-Base interactions energy: -187.685 where: short stacking energy: -69.558 Base-Backbone interact. energy: -0.363 local terms energy: -76.862106 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -237.316248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.316248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.644607 (E_RNA) where: Base-Base interactions energy: -157.702 where: short stacking energy: -59.850 Base-Backbone interact. energy: -0.418 local terms energy: -79.525491 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -11.466 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -223.782996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.782996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.023205 (E_RNA) where: Base-Base interactions energy: -153.571 where: short stacking energy: -56.092 Base-Backbone interact. energy: -0.231 local terms energy: -70.221634 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -10.482 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -8.306 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: 66 Temperature: 1.285714 Total energy: -230.489943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.489943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.583576 (E_RNA) where: Base-Base interactions energy: -154.260 where: short stacking energy: -52.604 Base-Backbone interact. energy: -0.409 local terms energy: -75.914685 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -17.291 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: 66 Temperature: 1.350000 Total energy: -182.968749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.968749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.375678 (E_RNA) where: Base-Base interactions energy: -130.411 where: short stacking energy: -51.679 Base-Backbone interact. energy: 1.478 local terms energy: -60.442819 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -324.629980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.629980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.679070 (E_RNA) where: Base-Base interactions energy: -232.489 where: short stacking energy: -91.996 Base-Backbone interact. energy: -0.359 local terms energy: -91.830308 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -20.273 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: 5 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -317.633848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.633848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.881004 (E_RNA) where: Base-Base interactions energy: -226.116 where: short stacking energy: -88.725 Base-Backbone interact. energy: -0.273 local terms energy: -91.492182 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -15.921 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: 67 Temperature: 1.028571 Total energy: -280.642637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.642637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.732418 (E_RNA) where: Base-Base interactions energy: -198.704 where: short stacking energy: -77.918 Base-Backbone interact. energy: -1.375 local terms energy: -80.653647 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -14.882 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: 6 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -253.170613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.170613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.534869 (E_RNA) where: Base-Base interactions energy: -169.982 where: short stacking energy: -61.390 Base-Backbone interact. energy: -1.100 local terms energy: -82.452964 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -14.144 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: 2 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -258.054015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.054015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.666541 (E_RNA) where: Base-Base interactions energy: -186.554 where: short stacking energy: -76.376 Base-Backbone interact. energy: -0.240 local terms energy: -74.873200 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -245.994215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.994215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.116660 (E_RNA) where: Base-Base interactions energy: -181.351 where: short stacking energy: -67.038 Base-Backbone interact. energy: -0.537 local terms energy: -64.228963 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -7.789 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -217.082243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.082243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.376405 (E_RNA) where: Base-Base interactions energy: -160.604 where: short stacking energy: -57.178 Base-Backbone interact. energy: -0.319 local terms energy: -56.453859 where: bonds (distance) C4'-P energy: -6.103 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -9.501 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: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -158.461890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.461890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.254351 (E_RNA) where: Base-Base interactions energy: -122.627 where: short stacking energy: -51.488 Base-Backbone interact. energy: 0.233 local terms energy: -43.860692 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -9.470 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -3.934 tors. eta vs tors. theta energy: -4.291 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -319.844845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.844845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.937391 (E_RNA) where: Base-Base interactions energy: -224.439 where: short stacking energy: -92.102 Base-Backbone interact. energy: -0.368 local terms energy: -95.130164 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -21.305 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: 5 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -314.952577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.952577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.011806 (E_RNA) where: Base-Base interactions energy: -229.288 where: short stacking energy: -84.878 Base-Backbone interact. energy: -0.300 local terms energy: -85.424053 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -18.907 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: 8 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -289.611029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.611029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.251676 (E_RNA) where: Base-Base interactions energy: -201.570 where: short stacking energy: -83.956 Base-Backbone interact. energy: 1.197 local terms energy: -89.878175 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -16.182 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: 6 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -257.107136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.107136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.573380 (E_RNA) where: Base-Base interactions energy: -167.971 where: short stacking energy: -65.602 Base-Backbone interact. energy: -0.686 local terms energy: -88.915769 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -15.134 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: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -261.711749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.711749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.455803 (E_RNA) where: Base-Base interactions energy: -189.839 where: short stacking energy: -85.621 Base-Backbone interact. energy: -0.156 local terms energy: -74.461195 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -21.542 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: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -242.014090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.014090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.108622 (E_RNA) where: Base-Base interactions energy: -178.723 where: short stacking energy: -66.986 Base-Backbone interact. energy: -1.949 local terms energy: -61.435789 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -9.993 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -10.713 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -227.717478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.717478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.695046 (E_RNA) where: Base-Base interactions energy: -169.104 where: short stacking energy: -63.569 Base-Backbone interact. energy: -0.499 local terms energy: -59.092791 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -10.371 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.978 (S_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: 68 Temperature: 1.350000 Total energy: -161.080564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.080564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.979525 (E_RNA) where: Base-Base interactions energy: -95.782 where: short stacking energy: -40.670 Base-Backbone interact. energy: -1.013 local terms energy: -73.184784 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -315.007659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.007659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.067591 (E_RNA) where: Base-Base interactions energy: -219.041 where: short stacking energy: -86.071 Base-Backbone interact. energy: -0.759 local terms energy: -95.267273 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -21.288 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: 69 Temperature: 0.964286 Total energy: -319.767450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.767450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.995233 (E_RNA) where: Base-Base interactions energy: -230.012 where: short stacking energy: -88.058 Base-Backbone interact. energy: -0.644 local terms energy: -89.338993 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -273.033905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.033905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.368628 (E_RNA) where: Base-Base interactions energy: -185.044 where: short stacking energy: -73.773 Base-Backbone interact. energy: -0.392 local terms energy: -87.932277 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -257.346200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.346200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.402159 (E_RNA) where: Base-Base interactions energy: -182.741 where: short stacking energy: -70.622 Base-Backbone interact. energy: -0.515 local terms energy: -76.146058 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -14.172 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: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -263.174533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.174533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.350465 (E_RNA) where: Base-Base interactions energy: -194.896 where: short stacking energy: -70.216 Base-Backbone interact. energy: 1.686 local terms energy: -70.140124 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -233.516137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.516137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.756466 (E_RNA) where: Base-Base interactions energy: -170.058 where: short stacking energy: -61.135 Base-Backbone interact. energy: -0.482 local terms energy: -63.216418 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -9.870 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: 69 Temperature: 1.285714 Total energy: -225.690423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.690423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.073130 (E_RNA) where: Base-Base interactions energy: -155.821 where: short stacking energy: -52.484 Base-Backbone interact. energy: 1.000 local terms energy: -71.251897 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -11.374 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: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -175.568516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.568516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.072950 (E_RNA) where: Base-Base interactions energy: -117.093 where: short stacking energy: -46.099 Base-Backbone interact. energy: -0.171 local terms energy: -66.809378 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 8.504 (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: 70 Temperature: 0.900000 Total energy: -324.752342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.752342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.969549 (E_RNA) where: Base-Base interactions energy: -230.052 where: short stacking energy: -92.290 Base-Backbone interact. energy: -0.012 local terms energy: -94.906213 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -294.738268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.738268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.812704 (E_RNA) where: Base-Base interactions energy: -208.370 where: short stacking energy: -81.036 Base-Backbone interact. energy: -0.228 local terms energy: -86.215340 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -277.052631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.052631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.138308 (E_RNA) where: Base-Base interactions energy: -199.110 where: short stacking energy: -81.940 Base-Backbone interact. energy: -1.087 local terms energy: -78.941831 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 2.086 (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: 8 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -277.998805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.998805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.089010 (E_RNA) where: Base-Base interactions energy: -201.395 where: short stacking energy: -79.969 Base-Backbone interact. energy: 0.756 local terms energy: -77.449308 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -12.722 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: 70 Temperature: 1.157143 Total energy: -264.458628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.458628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.738097 (E_RNA) where: Base-Base interactions energy: -179.731 where: short stacking energy: -70.062 Base-Backbone interact. energy: -0.533 local terms energy: -84.474446 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -15.449 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: 3 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -246.400692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.400692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.542669 (E_RNA) where: Base-Base interactions energy: -172.395 where: short stacking energy: -54.651 Base-Backbone interact. energy: -0.007 local terms energy: -74.140055 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -177.840915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.840915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.931436 (E_RNA) where: Base-Base interactions energy: -122.490 where: short stacking energy: -47.578 Base-Backbone interact. energy: 0.480 local terms energy: -64.920999 where: bonds (distance) C4'-P energy: -4.998 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 9.091 (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: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -212.351479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.351479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.581334 (E_RNA) where: Base-Base interactions energy: -147.987 where: short stacking energy: -51.061 Base-Backbone interact. energy: -0.515 local terms energy: -66.080226 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 2.230 (S_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: 71 Temperature: 0.900000 Total energy: -321.116631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.116631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.161316 (E_RNA) where: Base-Base interactions energy: -227.186 where: short stacking energy: -79.924 Base-Backbone interact. energy: -0.439 local terms energy: -93.535929 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -12.586 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -301.802819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.802819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.876613 (E_RNA) where: Base-Base interactions energy: -220.726 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.525 local terms energy: -80.625775 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -280.219537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.219537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.352944 (E_RNA) where: Base-Base interactions energy: -197.729 where: short stacking energy: -81.457 Base-Backbone interact. energy: -0.267 local terms energy: -84.357576 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -20.420 Dist. restrs. and SS energy: 2.133 (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: 71 Temperature: 1.092857 Total energy: -270.801563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.801563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.801563 (E_RNA) where: Base-Base interactions energy: -188.932 where: short stacking energy: -67.206 Base-Backbone interact. energy: 0.447 local terms energy: -82.316914 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -12.672 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: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -274.242619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.242619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.670066 (E_RNA) where: Base-Base interactions energy: -195.495 where: short stacking energy: -77.162 Base-Backbone interact. energy: -0.272 local terms energy: -78.902339 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -13.916 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: 3 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -232.295947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.295947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.806264 (E_RNA) where: Base-Base interactions energy: -166.738 where: short stacking energy: -55.058 Base-Backbone interact. energy: -0.552 local terms energy: -65.515893 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -181.620529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.620529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.877801 (E_RNA) where: Base-Base interactions energy: -131.714 where: short stacking energy: -59.998 Base-Backbone interact. energy: -0.173 local terms energy: -57.990099 where: bonds (distance) C4'-P energy: -4.705 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -197.610551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.610551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.438418 (E_RNA) where: Base-Base interactions energy: -136.732 where: short stacking energy: -41.741 Base-Backbone interact. energy: -0.552 local terms energy: -62.154635 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -305.821222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.821222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.914356 (E_RNA) where: Base-Base interactions energy: -218.023 where: short stacking energy: -86.396 Base-Backbone interact. energy: 0.029 local terms energy: -87.920311 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -19.302 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: 5 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -308.371330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.371330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.452800 (E_RNA) where: Base-Base interactions energy: -220.432 where: short stacking energy: -85.454 Base-Backbone interact. energy: -1.020 local terms energy: -87.001435 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -276.537175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.537175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.550445 (E_RNA) where: Base-Base interactions energy: -197.202 where: short stacking energy: -80.800 Base-Backbone interact. energy: -0.668 local terms energy: -78.680634 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -260.875291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.875291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.423556 (E_RNA) where: Base-Base interactions energy: -180.633 where: short stacking energy: -66.936 Base-Backbone interact. energy: -1.172 local terms energy: -81.618964 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 2.548 (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: 8 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -269.205401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.205401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.720545 (E_RNA) where: Base-Base interactions energy: -191.063 where: short stacking energy: -72.475 Base-Backbone interact. energy: -0.991 local terms energy: -77.666623 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -14.393 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -230.344872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.344872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.085558 (E_RNA) where: Base-Base interactions energy: -158.512 where: short stacking energy: -54.173 Base-Backbone interact. energy: -0.094 local terms energy: -72.479477 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.741 (S_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: 72 Temperature: 1.285714 Total energy: -215.861354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.861354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.161707 (E_RNA) where: Base-Base interactions energy: -159.363 where: short stacking energy: -59.200 Base-Backbone interact. energy: -0.094 local terms energy: -57.705512 where: bonds (distance) C4'-P energy: -9.970 bonds (distance) P-C4' energy: -10.366 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -163.475557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.475557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.201374 (E_RNA) where: Base-Base interactions energy: -103.846 where: short stacking energy: -49.329 Base-Backbone interact. energy: -0.811 local terms energy: -76.544595 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 17.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -316.504283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.504283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.626693 (E_RNA) where: Base-Base interactions energy: -217.070 where: short stacking energy: -91.130 Base-Backbone interact. energy: -0.401 local terms energy: -99.155306 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -25.268 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: 73 Temperature: 0.964286 Total energy: -315.211606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.211606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.247819 (E_RNA) where: Base-Base interactions energy: -220.172 where: short stacking energy: -90.475 Base-Backbone interact. energy: -0.352 local terms energy: -94.723237 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -21.998 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: 6 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -264.448076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.448076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.697879 (E_RNA) where: Base-Base interactions energy: -187.219 where: short stacking energy: -69.980 Base-Backbone interact. energy: 2.708 local terms energy: -80.187717 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -272.615554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.615554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.876820 (E_RNA) where: Base-Base interactions energy: -194.115 where: short stacking energy: -75.726 Base-Backbone interact. energy: 1.700 local terms energy: -80.461617 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -253.597296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.597296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.719586 (E_RNA) where: Base-Base interactions energy: -172.693 where: short stacking energy: -66.215 Base-Backbone interact. energy: -1.273 local terms energy: -82.754242 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -229.038496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.038496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.679457 (E_RNA) where: Base-Base interactions energy: -154.744 where: short stacking energy: -54.691 Base-Backbone interact. energy: -0.379 local terms energy: -74.556173 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -10.598 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -220.737130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.737130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.391555 (E_RNA) where: Base-Base interactions energy: -148.762 where: short stacking energy: -53.356 Base-Backbone interact. energy: -0.171 local terms energy: -72.459025 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -2.959 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: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -173.589417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.589417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.871635 (E_RNA) where: Base-Base interactions energy: -124.285 where: short stacking energy: -51.402 Base-Backbone interact. energy: -0.515 local terms energy: -67.071875 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -13.755 Dist. restrs. and SS energy: 18.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -306.346515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.346515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.441453 (E_RNA) where: Base-Base interactions energy: -210.033 where: short stacking energy: -87.165 Base-Backbone interact. energy: -0.474 local terms energy: -95.934883 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -24.437 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: 74 Temperature: 0.964286 Total energy: -293.410573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.410573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.448080 (E_RNA) where: Base-Base interactions energy: -207.940 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.435 local terms energy: -85.072887 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -18.920 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: 74 Temperature: 1.028571 Total energy: -280.024453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.024453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.082119 (E_RNA) where: Base-Base interactions energy: -201.829 where: short stacking energy: -73.973 Base-Backbone interact. energy: 0.281 local terms energy: -78.534307 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -262.631765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.631765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.847931 (E_RNA) where: Base-Base interactions energy: -191.343 where: short stacking energy: -74.990 Base-Backbone interact. energy: -0.128 local terms energy: -71.376532 where: bonds (distance) C4'-P energy: -9.363 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -10.191 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: 2 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -258.513058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.513058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.015400 (E_RNA) where: Base-Base interactions energy: -190.044 where: short stacking energy: -75.459 Base-Backbone interact. energy: -0.609 local terms energy: -72.362345 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -220.814007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.814007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.277368 (E_RNA) where: Base-Base interactions energy: -160.889 where: short stacking energy: -55.962 Base-Backbone interact. energy: -0.214 local terms energy: -60.173938 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -7.364 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -12.700 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -175.186583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.186583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.350576 (E_RNA) where: Base-Base interactions energy: -122.981 where: short stacking energy: -48.081 Base-Backbone interact. energy: -0.279 local terms energy: -64.090025 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 12.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -221.035007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.035007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.586935 (E_RNA) where: Base-Base interactions energy: -159.466 where: short stacking energy: -56.929 Base-Backbone interact. energy: 3.282 local terms energy: -65.403552 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -304.332172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.332172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.471818 (E_RNA) where: Base-Base interactions energy: -218.084 where: short stacking energy: -85.481 Base-Backbone interact. energy: 0.239 local terms energy: -86.626497 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -20.317 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: 6 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -291.639053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.639053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.814158 (E_RNA) where: Base-Base interactions energy: -227.225 where: short stacking energy: -74.551 Base-Backbone interact. energy: 1.515 local terms energy: -66.103469 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -8.383 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: 5 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -302.920996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.920996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.190509 (E_RNA) where: Base-Base interactions energy: -216.974 where: short stacking energy: -79.826 Base-Backbone interact. energy: -0.306 local terms energy: -85.910178 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -270.084819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.084819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.900170 (E_RNA) where: Base-Base interactions energy: -193.265 where: short stacking energy: -70.025 Base-Backbone interact. energy: -0.355 local terms energy: -77.280189 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -268.986339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.986339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.126430 (E_RNA) where: Base-Base interactions energy: -193.913 where: short stacking energy: -74.683 Base-Backbone interact. energy: -0.422 local terms energy: -74.791548 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -11.666 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: 75 Temperature: 1.221429 Total energy: -242.850302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.850302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.981013 (E_RNA) where: Base-Base interactions energy: -171.307 where: short stacking energy: -62.586 Base-Backbone interact. energy: -1.808 local terms energy: -69.865936 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -14.034 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: 7 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -173.522212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.522212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.598915 (E_RNA) where: Base-Base interactions energy: -117.234 where: short stacking energy: -56.058 Base-Backbone interact. energy: -0.674 local terms energy: -65.691409 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 10.077 (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: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -227.995426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.995426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.081735 (E_RNA) where: Base-Base interactions energy: -155.462 where: short stacking energy: -54.800 Base-Backbone interact. energy: -0.480 local terms energy: -72.139604 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -296.813784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.813784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.910926 (E_RNA) where: Base-Base interactions energy: -223.908 where: short stacking energy: -70.593 Base-Backbone interact. energy: 0.727 local terms energy: -73.729837 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -300.927266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.927266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.011702 (E_RNA) where: Base-Base interactions energy: -211.132 where: short stacking energy: -90.277 Base-Backbone interact. energy: -0.186 local terms energy: -89.693835 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -25.387 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: 2 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -272.013814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.013814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.556153 (E_RNA) where: Base-Base interactions energy: -188.796 where: short stacking energy: -73.051 Base-Backbone interact. energy: 0.089 local terms energy: -83.849129 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -13.252 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -281.712640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.712640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.966643 (E_RNA) where: Base-Base interactions energy: -199.919 where: short stacking energy: -75.301 Base-Backbone interact. energy: -0.704 local terms energy: -81.343555 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -246.390478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.390478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.714144 (E_RNA) where: Base-Base interactions energy: -177.789 where: short stacking energy: -68.518 Base-Backbone interact. energy: -0.172 local terms energy: -68.753210 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -12.655 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: 8 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -254.423228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.423228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.795388 (E_RNA) where: Base-Base interactions energy: -183.802 where: short stacking energy: -69.784 Base-Backbone interact. energy: -0.591 local terms energy: -70.401985 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -235.478240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.478240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.510651 (E_RNA) where: Base-Base interactions energy: -171.352 where: short stacking energy: -62.133 Base-Backbone interact. energy: 1.481 local terms energy: -65.640027 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -10.900 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -173.338583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.338583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.205382 (E_RNA) where: Base-Base interactions energy: -119.780 where: short stacking energy: -48.408 Base-Backbone interact. energy: 1.614 local terms energy: -69.039163 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 13.867 (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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -289.709416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.709416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.758724 (E_RNA) where: Base-Base interactions energy: -204.470 where: short stacking energy: -74.024 Base-Backbone interact. energy: 1.317 local terms energy: -86.605903 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -281.570859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.570859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.628092 (E_RNA) where: Base-Base interactions energy: -196.852 where: short stacking energy: -80.068 Base-Backbone interact. energy: -0.767 local terms energy: -84.008632 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -268.600606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.600606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.661937 (E_RNA) where: Base-Base interactions energy: -186.730 where: short stacking energy: -79.036 Base-Backbone interact. energy: -0.291 local terms energy: -85.641513 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 4.061 (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: 5 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -290.288305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.288305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.776167 (E_RNA) where: Base-Base interactions energy: -206.466 where: short stacking energy: -74.188 Base-Backbone interact. energy: 0.121 local terms energy: -84.431191 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -17.514 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: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -265.799043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.799043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.017083 (E_RNA) where: Base-Base interactions energy: -193.429 where: short stacking energy: -69.478 Base-Backbone interact. energy: -0.374 local terms energy: -72.213908 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -13.603 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -245.378036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.378036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.403169 (E_RNA) where: Base-Base interactions energy: -178.151 where: short stacking energy: -66.377 Base-Backbone interact. energy: 0.557 local terms energy: -67.809199 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -249.167081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.167081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.919889 (E_RNA) where: Base-Base interactions energy: -184.637 where: short stacking energy: -64.509 Base-Backbone interact. energy: -0.592 local terms energy: -70.690451 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 6.753 (S_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: 77 Temperature: 1.350000 Total energy: -176.538749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.538749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.736577 (E_RNA) where: Base-Base interactions energy: -122.137 where: short stacking energy: -42.993 Base-Backbone interact. energy: -0.918 local terms energy: -68.681537 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -6.351 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 15.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -300.084113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.084113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.423712 (E_RNA) where: Base-Base interactions energy: -205.821 where: short stacking energy: -81.561 Base-Backbone interact. energy: -0.688 local terms energy: -93.915544 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -278.739560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.739560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.741470 (E_RNA) where: Base-Base interactions energy: -195.816 where: short stacking energy: -69.981 Base-Backbone interact. energy: 0.362 local terms energy: -83.287405 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -306.728167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.728167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.946079 (E_RNA) where: Base-Base interactions energy: -219.767 where: short stacking energy: -89.842 Base-Backbone interact. energy: 0.899 local terms energy: -88.077556 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -267.906081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.906081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.858514 (E_RNA) where: Base-Base interactions energy: -189.683 where: short stacking energy: -72.089 Base-Backbone interact. energy: -0.272 local terms energy: -82.903211 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. 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: -262.684922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.684922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.742627 (E_RNA) where: Base-Base interactions energy: -185.318 where: short stacking energy: -68.792 Base-Backbone interact. energy: -0.816 local terms energy: -76.608745 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -244.764641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.764641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.013069 (E_RNA) where: Base-Base interactions energy: -174.201 where: short stacking energy: -64.961 Base-Backbone interact. energy: -0.957 local terms energy: -69.855823 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -243.449918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.449918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.674367 (E_RNA) where: Base-Base interactions energy: -176.775 where: short stacking energy: -57.445 Base-Backbone interact. energy: -0.390 local terms energy: -66.509068 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -6.268 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: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -208.493911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.493911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.184607 (E_RNA) where: Base-Base interactions energy: -147.314 where: short stacking energy: -66.404 Base-Backbone interact. energy: -0.351 local terms energy: -73.519067 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -16.757 Dist. restrs. and SS energy: 12.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -295.506189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.506189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.545608 (E_RNA) where: Base-Base interactions energy: -209.601 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.168 local terms energy: -85.775879 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -20.882 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: 79 Temperature: 0.964286 Total energy: -301.862739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.862739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.096313 (E_RNA) where: Base-Base interactions energy: -214.787 where: short stacking energy: -86.072 Base-Backbone interact. energy: -0.283 local terms energy: -87.026399 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -284.420186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.420186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.475083 (E_RNA) where: Base-Base interactions energy: -207.197 where: short stacking energy: -68.136 Base-Backbone interact. energy: 0.800 local terms energy: -78.078708 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -260.835257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.835257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.864079 (E_RNA) where: Base-Base interactions energy: -189.428 where: short stacking energy: -73.013 Base-Backbone interact. energy: -0.518 local terms energy: -70.918201 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -6.819 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -16.604 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: 2 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -270.316441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.316441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.478144 (E_RNA) where: Base-Base interactions energy: -203.727 where: short stacking energy: -74.567 Base-Backbone interact. energy: -0.542 local terms energy: -70.209003 where: bonds (distance) C4'-P energy: -8.971 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -256.794556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.794556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.911871 (E_RNA) where: Base-Base interactions energy: -194.063 where: short stacking energy: -70.244 Base-Backbone interact. energy: -0.070 local terms energy: -62.778756 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -11.032 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -6.192 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: 3 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -226.065683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.065683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.259460 (E_RNA) where: Base-Base interactions energy: -156.955 where: short stacking energy: -55.247 Base-Backbone interact. energy: -1.546 local terms energy: -67.758856 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -5.007 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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -184.529929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.529929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.443528 (E_RNA) where: Base-Base interactions energy: -132.506 where: short stacking energy: -54.813 Base-Backbone interact. energy: -0.331 local terms energy: -60.606951 where: bonds (distance) C4'-P energy: -6.287 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 8.914 (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: 80 Temperature: 0.900000 Total energy: -313.432634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.432634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.469679 (E_RNA) where: Base-Base interactions energy: -219.967 where: short stacking energy: -85.490 Base-Backbone interact. energy: -0.156 local terms energy: -93.347014 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -22.436 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: 80 Temperature: 0.964286 Total energy: -282.223396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.223396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.291989 (E_RNA) where: Base-Base interactions energy: -205.923 where: short stacking energy: -83.914 Base-Backbone interact. energy: 1.704 local terms energy: -78.072881 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -14.589 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: 6 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -276.127170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.127170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.187250 (E_RNA) where: Base-Base interactions energy: -198.853 where: short stacking energy: -71.269 Base-Backbone interact. energy: 0.652 local terms energy: -77.985824 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -14.884 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: 4 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -266.140700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.140700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.174273 (E_RNA) where: Base-Base interactions energy: -191.627 where: short stacking energy: -63.613 Base-Backbone interact. energy: -1.209 local terms energy: -73.338206 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -270.088050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.088050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.228144 (E_RNA) where: Base-Base interactions energy: -190.354 where: short stacking energy: -71.364 Base-Backbone interact. energy: -0.519 local terms energy: -79.355489 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -260.362057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.362057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.614199 (E_RNA) where: Base-Base interactions energy: -185.402 where: short stacking energy: -70.981 Base-Backbone interact. energy: 1.210 local terms energy: -80.422118 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 4.252 (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: 3 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -228.103810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.103810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.435473 (E_RNA) where: Base-Base interactions energy: -164.432 where: short stacking energy: -55.085 Base-Backbone interact. energy: 2.913 local terms energy: -66.916379 where: bonds (distance) C4'-P energy: -7.803 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -9.868 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: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -183.378098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.378098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.766585 (E_RNA) where: Base-Base interactions energy: -127.407 where: short stacking energy: -47.938 Base-Backbone interact. energy: 1.868 local terms energy: -68.227912 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -10.938 Dist. restrs. and SS energy: 10.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -307.760897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.760897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.810886 (E_RNA) where: Base-Base interactions energy: -216.444 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.388 local terms energy: -90.979490 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -297.721636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.721636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.859260 (E_RNA) where: Base-Base interactions energy: -209.354 where: short stacking energy: -77.874 Base-Backbone interact. energy: -1.039 local terms energy: -87.466657 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -18.245 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: 6 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -275.263008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.263008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.331272 (E_RNA) where: Base-Base interactions energy: -191.891 where: short stacking energy: -66.649 Base-Backbone interact. energy: 0.402 local terms energy: -83.843059 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -14.871 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: 8 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -282.828055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.828055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.020014 (E_RNA) where: Base-Base interactions energy: -203.546 where: short stacking energy: -72.169 Base-Backbone interact. energy: -1.054 local terms energy: -78.420894 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -260.813873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.813873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.249071 (E_RNA) where: Base-Base interactions energy: -179.178 where: short stacking energy: -68.044 Base-Backbone interact. energy: -1.098 local terms energy: -80.973883 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -252.896949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.896949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.114029 (E_RNA) where: Base-Base interactions energy: -175.259 where: short stacking energy: -65.531 Base-Backbone interact. energy: 0.321 local terms energy: -81.176302 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -18.684 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: 81 Temperature: 1.285714 Total energy: -235.768444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.768444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.819478 (E_RNA) where: Base-Base interactions energy: -166.762 where: short stacking energy: -57.542 Base-Backbone interact. energy: 1.123 local terms energy: -70.180215 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -6.303 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: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -186.952755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.952755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.597386 (E_RNA) where: Base-Base interactions energy: -118.933 where: short stacking energy: -54.844 Base-Backbone interact. energy: -0.274 local terms energy: -78.390566 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 10.645 (S_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: 82 Temperature: 0.900000 Total energy: -302.272859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.272859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.378829 (E_RNA) where: Base-Base interactions energy: -215.888 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.365 local terms energy: -86.126411 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -15.306 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: 1 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -295.762032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.762032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.890958 (E_RNA) where: Base-Base interactions energy: -210.115 where: short stacking energy: -77.108 Base-Backbone interact. energy: 0.588 local terms energy: -86.363282 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -16.054 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -281.012773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.012773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.025766 (E_RNA) where: Base-Base interactions energy: -196.093 where: short stacking energy: -73.637 Base-Backbone interact. energy: 0.230 local terms energy: -85.163214 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -291.217544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.217544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.416109 (E_RNA) where: Base-Base interactions energy: -205.690 where: short stacking energy: -73.945 Base-Backbone interact. energy: -0.696 local terms energy: -85.029954 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -238.909149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.909149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.513437 (E_RNA) where: Base-Base interactions energy: -178.051 where: short stacking energy: -67.032 Base-Backbone interact. energy: -0.144 local terms energy: -62.319069 where: bonds (distance) C4'-P energy: 2.258 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. 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: -249.269321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.269321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.494168 (E_RNA) where: Base-Base interactions energy: -175.559 where: short stacking energy: -62.162 Base-Backbone interact. energy: -0.003 local terms energy: -73.932224 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -12.276 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: 3 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -248.927191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.927191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.242175 (E_RNA) where: Base-Base interactions energy: -187.299 where: short stacking energy: -70.428 Base-Backbone interact. energy: -0.541 local terms energy: -61.402146 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -203.825448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.825448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.288257 (E_RNA) where: Base-Base interactions energy: -152.979 where: short stacking energy: -66.654 Base-Backbone interact. energy: 5.342 local terms energy: -61.651283 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -3.143 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 5.463 (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: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -313.311622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.311622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.528765 (E_RNA) where: Base-Base interactions energy: -219.695 where: short stacking energy: -89.330 Base-Backbone interact. energy: -0.771 local terms energy: -93.062506 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -294.424038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.424038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.484919 (E_RNA) where: Base-Base interactions energy: -207.048 where: short stacking energy: -82.557 Base-Backbone interact. energy: -0.551 local terms energy: -86.885538 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -18.318 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: 1 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -299.480948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.480948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.510364 (E_RNA) where: Base-Base interactions energy: -219.496 where: short stacking energy: -87.035 Base-Backbone interact. energy: -0.277 local terms energy: -79.736853 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -16.640 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: 83 Temperature: 1.092857 Total energy: -305.627408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.627408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.631388 (E_RNA) where: Base-Base interactions energy: -216.758 where: short stacking energy: -81.095 Base-Backbone interact. energy: -0.439 local terms energy: -88.434386 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -244.469759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.469759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.005947 (E_RNA) where: Base-Base interactions energy: -167.059 where: short stacking energy: -71.615 Base-Backbone interact. energy: -0.454 local terms energy: -81.492585 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -243.015231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.015231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.080159 (E_RNA) where: Base-Base interactions energy: -189.206 where: short stacking energy: -70.165 Base-Backbone interact. energy: -0.340 local terms energy: -53.534206 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -4.271 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -239.878115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.878115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.950720 (E_RNA) where: Base-Base interactions energy: -173.010 where: short stacking energy: -56.919 Base-Backbone interact. energy: -0.668 local terms energy: -66.272322 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -15.638 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: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -174.646065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.646065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.480107 (E_RNA) where: Base-Base interactions energy: -132.771 where: short stacking energy: -58.153 Base-Backbone interact. energy: 0.852 local terms energy: -53.561338 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -8.634 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -3.613 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 10.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -312.730354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.730354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.918584 (E_RNA) where: Base-Base interactions energy: -225.233 where: short stacking energy: -96.929 Base-Backbone interact. energy: -0.269 local terms energy: -87.416182 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -25.008 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: 6 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -287.558075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.558075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.566322 (E_RNA) where: Base-Base interactions energy: -202.643 where: short stacking energy: -77.050 Base-Backbone interact. energy: -0.016 local terms energy: -84.907576 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -14.666 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: 8 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -318.034365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.034365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.142513 (E_RNA) where: Base-Base interactions energy: -228.903 where: short stacking energy: -88.992 Base-Backbone interact. energy: -0.908 local terms energy: -88.330796 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -16.734 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: 1 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -289.425539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.425539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.497637 (E_RNA) where: Base-Base interactions energy: -215.755 where: short stacking energy: -81.910 Base-Backbone interact. energy: 2.088 local terms energy: -75.830116 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -13.842 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: 3 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -245.712791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.712791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.042517 (E_RNA) where: Base-Base interactions energy: -172.384 where: short stacking energy: -67.094 Base-Backbone interact. energy: -0.709 local terms energy: -72.949473 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -14.398 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -239.139414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.139414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.750601 (E_RNA) where: Base-Base interactions energy: -154.974 where: short stacking energy: -72.609 Base-Backbone interact. energy: -0.163 local terms energy: -86.613798 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -253.450525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.450525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.587449 (E_RNA) where: Base-Base interactions energy: -177.005 where: short stacking energy: -65.868 Base-Backbone interact. energy: -1.042 local terms energy: -75.540061 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -14.177 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: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -182.254245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.254245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.231627 (E_RNA) where: Base-Base interactions energy: -118.400 where: short stacking energy: -52.050 Base-Backbone interact. energy: -0.493 local terms energy: -75.338678 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -2.816 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 11.977 (S_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: -318.802706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.802706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.971550 (E_RNA) where: Base-Base interactions energy: -222.267 where: short stacking energy: -90.782 Base-Backbone interact. energy: 0.414 local terms energy: -97.118534 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -24.154 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: 85 Temperature: 0.964286 Total energy: -308.658197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.658197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.735210 (E_RNA) where: Base-Base interactions energy: -225.047 where: short stacking energy: -83.316 Base-Backbone interact. energy: 0.522 local terms energy: -84.209383 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -17.613 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: 85 Temperature: 1.028571 Total energy: -284.082184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.082184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.204075 (E_RNA) where: Base-Base interactions energy: -205.624 where: short stacking energy: -79.861 Base-Backbone interact. energy: -0.168 local terms energy: -78.412649 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -291.369300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.369300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.419158 (E_RNA) where: Base-Base interactions energy: -207.898 where: short stacking energy: -72.557 Base-Backbone interact. energy: -0.291 local terms energy: -83.230403 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -252.312260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.312260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.389349 (E_RNA) where: Base-Base interactions energy: -180.026 where: short stacking energy: -71.283 Base-Backbone interact. energy: -0.056 local terms energy: -72.307039 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -10.825 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: 85 Temperature: 1.221429 Total energy: -249.936266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.936266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.053528 (E_RNA) where: Base-Base interactions energy: -170.162 where: short stacking energy: -61.622 Base-Backbone interact. energy: -1.209 local terms energy: -78.682458 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -14.658 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: 2 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -227.905191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.905191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.040472 (E_RNA) where: Base-Base interactions energy: -161.571 where: short stacking energy: -58.607 Base-Backbone interact. energy: -0.298 local terms energy: -67.171587 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -186.987240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.987240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.172466 (E_RNA) where: Base-Base interactions energy: -121.471 where: short stacking energy: -53.950 Base-Backbone interact. energy: -0.553 local terms energy: -72.148252 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 7.185 (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: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -331.128992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.128992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.154033 (E_RNA) where: Base-Base interactions energy: -226.848 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.158 local terms energy: -104.148395 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -25.653 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: 86 Temperature: 0.964286 Total energy: -314.378780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.378780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.481938 (E_RNA) where: Base-Base interactions energy: -228.149 where: short stacking energy: -82.326 Base-Backbone interact. energy: -0.468 local terms energy: -85.864951 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -293.623371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.623371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.664719 (E_RNA) where: Base-Base interactions energy: -209.230 where: short stacking energy: -84.573 Base-Backbone interact. energy: -0.266 local terms energy: -84.169155 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -274.917690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.917690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.943263 (E_RNA) where: Base-Base interactions energy: -191.285 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.217 local terms energy: -83.441431 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -12.987 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: 86 Temperature: 1.157143 Total energy: -253.518698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.518698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.649239 (E_RNA) where: Base-Base interactions energy: -177.067 where: short stacking energy: -60.376 Base-Backbone interact. energy: -0.468 local terms energy: -76.114193 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -241.277531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.277531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.945865 (E_RNA) where: Base-Base interactions energy: -165.666 where: short stacking energy: -72.750 Base-Backbone interact. energy: -0.782 local terms energy: -75.498253 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -229.126520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.126520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.918695 (E_RNA) where: Base-Base interactions energy: -158.384 where: short stacking energy: -59.932 Base-Backbone interact. energy: -0.619 local terms energy: -75.916001 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 5.792 (S_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: 86 Temperature: 1.350000 Total energy: -168.301440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.301440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.571057 (E_RNA) where: Base-Base interactions energy: -102.686 where: short stacking energy: -43.292 Base-Backbone interact. energy: -1.177 local terms energy: -73.707923 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -320.831904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.831904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.919576 (E_RNA) where: Base-Base interactions energy: -230.217 where: short stacking energy: -92.560 Base-Backbone interact. energy: -0.159 local terms energy: -90.543108 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -23.322 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: 8 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -325.475142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.475142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.613967 (E_RNA) where: Base-Base interactions energy: -230.629 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.205 local terms energy: -94.779480 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -23.567 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: 1 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -289.245171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.245171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.310653 (E_RNA) where: Base-Base interactions energy: -202.493 where: short stacking energy: -74.464 Base-Backbone interact. energy: -0.269 local terms energy: -86.548991 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -258.006805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.006805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.328478 (E_RNA) where: Base-Base interactions energy: -184.440 where: short stacking energy: -67.230 Base-Backbone interact. energy: -1.543 local terms energy: -72.345523 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -12.085 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -260.362915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.362915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.651352 (E_RNA) where: Base-Base interactions energy: -187.392 where: short stacking energy: -72.023 Base-Backbone interact. energy: 0.089 local terms energy: -73.348571 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -14.557 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: 4 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -241.926571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.926571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.149252 (E_RNA) where: Base-Base interactions energy: -172.232 where: short stacking energy: -63.188 Base-Backbone interact. energy: -0.568 local terms energy: -69.349163 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -10.253 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: 2 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -211.634156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.634156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.169301 (E_RNA) where: Base-Base interactions energy: -146.376 where: short stacking energy: -60.682 Base-Backbone interact. energy: -1.180 local terms energy: -67.612753 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 3.535 (S_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: 87 Temperature: 1.350000 Total energy: -182.362806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.362806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.194199 (E_RNA) where: Base-Base interactions energy: -126.273 where: short stacking energy: -53.313 Base-Backbone interact. energy: -0.743 local terms energy: -62.177927 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 6.831 (S_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: 88 Temperature: 0.900000 Total energy: -329.709866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.709866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.717411 (E_RNA) where: Base-Base interactions energy: -243.556 where: short stacking energy: -87.529 Base-Backbone interact. energy: -0.652 local terms energy: -85.509943 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -320.891066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.891066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.120523 (E_RNA) where: Base-Base interactions energy: -227.926 where: short stacking energy: -90.698 Base-Backbone interact. energy: -0.273 local terms energy: -92.921876 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -22.320 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: 1 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -298.788018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.788018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.904277 (E_RNA) where: Base-Base interactions energy: -207.663 where: short stacking energy: -89.057 Base-Backbone interact. energy: -0.645 local terms energy: -90.596400 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -263.072914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.072914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.413009 (E_RNA) where: Base-Base interactions energy: -181.768 where: short stacking energy: -71.952 Base-Backbone interact. energy: -0.362 local terms energy: -81.283058 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -265.711036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.711036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.920476 (E_RNA) where: Base-Base interactions energy: -191.017 where: short stacking energy: -70.653 Base-Backbone interact. energy: -0.026 local terms energy: -74.878004 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -10.375 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -255.836150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.836150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.880400 (E_RNA) where: Base-Base interactions energy: -182.071 where: short stacking energy: -59.592 Base-Backbone interact. energy: -0.793 local terms energy: -73.016538 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -11.432 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: 2 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -221.556517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.556517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.180888 (E_RNA) where: Base-Base interactions energy: -149.752 where: short stacking energy: -58.577 Base-Backbone interact. energy: -0.472 local terms energy: -71.956512 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -7.878 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -16.597 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: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -177.503682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.503682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.866028 (E_RNA) where: Base-Base interactions energy: -129.751 where: short stacking energy: -44.837 Base-Backbone interact. energy: -1.156 local terms energy: -55.958811 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -2.215 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 9.362 (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: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -336.364617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.364617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.405979 (E_RNA) where: Base-Base interactions energy: -249.296 where: short stacking energy: -91.331 Base-Backbone interact. energy: -0.914 local terms energy: -86.195679 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -22.298 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: 5 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -330.448424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.448424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.596132 (E_RNA) where: Base-Base interactions energy: -242.334 where: short stacking energy: -95.484 Base-Backbone interact. energy: -0.196 local terms energy: -88.066079 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -291.257205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.257205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.418244 (E_RNA) where: Base-Base interactions energy: -195.813 where: short stacking energy: -72.711 Base-Backbone interact. energy: -0.180 local terms energy: -95.426071 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -275.446669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.446669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.718095 (E_RNA) where: Base-Base interactions energy: -186.813 where: short stacking energy: -71.631 Base-Backbone interact. energy: -1.044 local terms energy: -87.861363 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -264.847245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.847245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.048644 (E_RNA) where: Base-Base interactions energy: -180.399 where: short stacking energy: -62.500 Base-Backbone interact. energy: 0.325 local terms energy: -84.974187 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -15.815 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: 2 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -239.224556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.224556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.806216 (E_RNA) where: Base-Base interactions energy: -172.707 where: short stacking energy: -62.221 Base-Backbone interact. energy: -0.643 local terms energy: -67.455369 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 1.582 (S_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: 89 Temperature: 1.285714 Total energy: -235.445515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.445515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.761048 (E_RNA) where: Base-Base interactions energy: -171.125 where: short stacking energy: -60.733 Base-Backbone interact. energy: -0.533 local terms energy: -64.103558 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -3.078 tors. eta vs tors. theta energy: -7.697 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: 89 Temperature: 1.350000 Total energy: -197.672388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.672388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.243921 (E_RNA) where: Base-Base interactions energy: -142.383 where: short stacking energy: -54.941 Base-Backbone interact. energy: -1.068 local terms energy: -58.793167 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -9.047 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 4.572 (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: 90 Temperature: 0.900000 Total energy: -329.415087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.415087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.669464 (E_RNA) where: Base-Base interactions energy: -237.927 where: short stacking energy: -88.303 Base-Backbone interact. energy: 0.258 local terms energy: -92.000065 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -335.344711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.344711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.367103 (E_RNA) where: Base-Base interactions energy: -241.334 where: short stacking energy: -97.474 Base-Backbone interact. energy: -0.700 local terms energy: -93.333121 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -301.209882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.209882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.315015 (E_RNA) where: Base-Base interactions energy: -213.824 where: short stacking energy: -79.440 Base-Backbone interact. energy: -0.258 local terms energy: -87.232366 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -18.316 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: 3 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -252.955848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.955848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.071362 (E_RNA) where: Base-Base interactions energy: -175.951 where: short stacking energy: -67.712 Base-Backbone interact. energy: -0.563 local terms energy: -76.557090 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -13.297 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: 90 Temperature: 1.157143 Total energy: -264.755029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.755029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.948518 (E_RNA) where: Base-Base interactions energy: -180.710 where: short stacking energy: -64.452 Base-Backbone interact. energy: -1.413 local terms energy: -82.825577 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -229.725372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.725372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.393236 (E_RNA) where: Base-Base interactions energy: -170.478 where: short stacking energy: -71.758 Base-Backbone interact. energy: -0.129 local terms energy: -67.786364 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 8.668 (S_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: 90 Temperature: 1.285714 Total energy: -236.135281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.135281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.566378 (E_RNA) where: Base-Base interactions energy: -160.130 where: short stacking energy: -58.403 Base-Backbone interact. energy: -0.553 local terms energy: -75.883376 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -8.275 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: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -199.083533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.083533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.278874 (E_RNA) where: Base-Base interactions energy: -144.889 where: short stacking energy: -49.777 Base-Backbone interact. energy: -0.453 local terms energy: -62.936757 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -9.446 Dist. restrs. and SS energy: 9.195 (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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -328.982368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.982368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.055050 (E_RNA) where: Base-Base interactions energy: -237.156 where: short stacking energy: -92.661 Base-Backbone interact. energy: -1.596 local terms energy: -90.303784 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -19.538 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: 1 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -313.782913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.782913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.001522 (E_RNA) where: Base-Base interactions energy: -226.445 where: short stacking energy: -93.327 Base-Backbone interact. energy: -0.013 local terms energy: -87.543405 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -21.795 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: 91 Temperature: 1.028571 Total energy: -314.530159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.530159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.698589 (E_RNA) where: Base-Base interactions energy: -221.467 where: short stacking energy: -89.220 Base-Backbone interact. energy: -0.488 local terms energy: -92.743867 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -19.544 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: 6 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -268.247992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.247992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.308232 (E_RNA) where: Base-Base interactions energy: -198.120 where: short stacking energy: -66.841 Base-Backbone interact. energy: -1.098 local terms energy: -69.089785 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -15.591 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: 91 Temperature: 1.157143 Total energy: -256.944476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.944476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.960355 (E_RNA) where: Base-Base interactions energy: -183.241 where: short stacking energy: -65.132 Base-Backbone interact. energy: 0.525 local terms energy: -74.244042 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -8.886 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: 4 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -256.308721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.308721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.500275 (E_RNA) where: Base-Base interactions energy: -179.495 where: short stacking energy: -71.683 Base-Backbone interact. energy: 0.397 local terms energy: -77.401772 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -10.345 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -219.565896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.565896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.089730 (E_RNA) where: Base-Base interactions energy: -146.851 where: short stacking energy: -55.961 Base-Backbone interact. energy: -0.571 local terms energy: -73.667684 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -195.493499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.493499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.247927 (E_RNA) where: Base-Base interactions energy: -141.888 where: short stacking energy: -54.637 Base-Backbone interact. energy: -0.582 local terms energy: -59.778146 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -7.291 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -7.215 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -335.056838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.056838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.056838 (E_RNA) where: Base-Base interactions energy: -246.140 where: short stacking energy: -95.635 Base-Backbone interact. energy: -0.349 local terms energy: -88.567294 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -23.518 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: 1 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -303.101395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.101395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.184975 (E_RNA) where: Base-Base interactions energy: -214.608 where: short stacking energy: -88.391 Base-Backbone interact. energy: -0.424 local terms energy: -88.152897 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -20.469 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: 8 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -313.916476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.916476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.983797 (E_RNA) where: Base-Base interactions energy: -230.657 where: short stacking energy: -96.571 Base-Backbone interact. energy: -0.344 local terms energy: -82.982702 where: bonds (distance) C4'-P energy: -8.324 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -269.471877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.471877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.529454 (E_RNA) where: Base-Base interactions energy: -188.307 where: short stacking energy: -67.985 Base-Backbone interact. energy: 0.878 local terms energy: -82.100787 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -260.394561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.394561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.495266 (E_RNA) where: Base-Base interactions energy: -181.991 where: short stacking energy: -72.629 Base-Backbone interact. energy: -0.533 local terms energy: -77.970948 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -14.928 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: 3 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -224.321525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.321525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.466058 (E_RNA) where: Base-Base interactions energy: -162.837 where: short stacking energy: -52.614 Base-Backbone interact. energy: -0.744 local terms energy: -60.884713 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -2.582 tors. eta vs tors. theta energy: -5.000 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: 7 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -199.418155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.418155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.977240 (E_RNA) where: Base-Base interactions energy: -136.916 where: short stacking energy: -60.784 Base-Backbone interact. energy: -0.437 local terms energy: -65.624362 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -9.884 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -9.847 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -203.321368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.321368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.644316 (E_RNA) where: Base-Base interactions energy: -141.620 where: short stacking energy: -55.150 Base-Backbone interact. energy: -0.335 local terms energy: -66.689076 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 5.323 (S_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: -346.703034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.703034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.725529 (E_RNA) where: Base-Base interactions energy: -248.522 where: short stacking energy: -103.029 Base-Backbone interact. energy: -0.702 local terms energy: -97.502064 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -22.406 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: 93 Temperature: 0.964286 Total energy: -324.262550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.262550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.334751 (E_RNA) where: Base-Base interactions energy: -228.924 where: short stacking energy: -92.778 Base-Backbone interact. energy: -0.938 local terms energy: -94.472754 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -21.730 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: 1 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -296.478705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.478705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.518134 (E_RNA) where: Base-Base interactions energy: -208.711 where: short stacking energy: -84.069 Base-Backbone interact. energy: -0.202 local terms energy: -87.605162 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -23.018 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: 93 Temperature: 1.092857 Total energy: -264.666098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.666098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.729692 (E_RNA) where: Base-Base interactions energy: -184.719 where: short stacking energy: -68.883 Base-Backbone interact. energy: -0.877 local terms energy: -79.133587 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -12.981 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: 6 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -270.737862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.737862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.827670 (E_RNA) where: Base-Base interactions energy: -194.736 where: short stacking energy: -69.229 Base-Backbone interact. energy: -0.598 local terms energy: -75.493808 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -10.746 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: 7 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -222.381597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.381597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.291547 (E_RNA) where: Base-Base interactions energy: -159.593 where: short stacking energy: -59.817 Base-Backbone interact. energy: -1.129 local terms energy: -66.569877 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -11.294 Dist. restrs. and SS energy: 4.910 (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: 3 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -237.419290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.419290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.500059 (E_RNA) where: Base-Base interactions energy: -167.276 where: short stacking energy: -62.585 Base-Backbone interact. energy: -0.737 local terms energy: -69.487382 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -13.654 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: 93 Temperature: 1.350000 Total energy: -217.384139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.384139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.572378 (E_RNA) where: Base-Base interactions energy: -155.494 where: short stacking energy: -59.457 Base-Backbone interact. energy: -0.584 local terms energy: -66.494920 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 5.188 (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: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -306.707535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.707535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.707535 (E_RNA) where: Base-Base interactions energy: -222.317 where: short stacking energy: -80.782 Base-Backbone interact. energy: -1.409 local terms energy: -82.982085 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -337.188842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.188842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.212471 (E_RNA) where: Base-Base interactions energy: -244.457 where: short stacking energy: -98.905 Base-Backbone interact. energy: -0.187 local terms energy: -92.569095 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -22.001 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: 4 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -274.997539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.997539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.159046 (E_RNA) where: Base-Base interactions energy: -193.818 where: short stacking energy: -65.327 Base-Backbone interact. energy: -0.186 local terms energy: -81.155241 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -13.988 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -281.485494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.485494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.503604 (E_RNA) where: Base-Base interactions energy: -193.069 where: short stacking energy: -73.511 Base-Backbone interact. energy: -0.521 local terms energy: -87.913441 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -19.466 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: 6 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -254.604894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.604894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.604894 (E_RNA) where: Base-Base interactions energy: -182.791 where: short stacking energy: -62.275 Base-Backbone interact. energy: 2.521 local terms energy: -74.334657 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -10.164 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -222.020009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.020009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.863536 (E_RNA) where: Base-Base interactions energy: -161.770 where: short stacking energy: -63.317 Base-Backbone interact. energy: -0.785 local terms energy: -64.308259 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 4.844 (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: 2 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -209.264755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.264755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.962523 (E_RNA) where: Base-Base interactions energy: -147.232 where: short stacking energy: -68.079 Base-Backbone interact. energy: -0.843 local terms energy: -66.887113 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 5.698 (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: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -205.544324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.544324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.674379 (E_RNA) where: Base-Base interactions energy: -145.037 where: short stacking energy: -50.413 Base-Backbone interact. energy: -0.589 local terms energy: -60.048400 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -7.952 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -326.280074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.280074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.312775 (E_RNA) where: Base-Base interactions energy: -231.719 where: short stacking energy: -90.805 Base-Backbone interact. energy: -0.807 local terms energy: -93.787072 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -16.758 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: 95 Temperature: 0.964286 Total energy: -332.185422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.185422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.357385 (E_RNA) where: Base-Base interactions energy: -237.768 where: short stacking energy: -92.776 Base-Backbone interact. energy: 1.606 local terms energy: -96.196180 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -267.664024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.664024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.024201 (E_RNA) where: Base-Base interactions energy: -188.971 where: short stacking energy: -64.615 Base-Backbone interact. energy: -0.688 local terms energy: -78.364824 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -288.223593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.223593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.231487 (E_RNA) where: Base-Base interactions energy: -204.984 where: short stacking energy: -81.952 Base-Backbone interact. energy: 1.116 local terms energy: -84.363466 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -272.940568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.940568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.140232 (E_RNA) where: Base-Base interactions energy: -195.515 where: short stacking energy: -67.092 Base-Backbone interact. energy: -1.656 local terms energy: -75.968599 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -217.311610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.311610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.869995 (E_RNA) where: Base-Base interactions energy: -150.990 where: short stacking energy: -57.653 Base-Backbone interact. energy: -0.910 local terms energy: -70.970173 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -10.231 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: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -222.239498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.239498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.597710 (E_RNA) where: Base-Base interactions energy: -162.555 where: short stacking energy: -64.307 Base-Backbone interact. energy: 2.024 local terms energy: -66.066820 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -10.362 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: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -190.331882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.331882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.008836 (E_RNA) where: Base-Base interactions energy: -136.914 where: short stacking energy: -54.302 Base-Backbone interact. energy: -0.492 local terms energy: -56.603336 where: bonds (distance) C4'-P energy: -5.637 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 3.677 (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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -333.023214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.023214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.030590 (E_RNA) where: Base-Base interactions energy: -240.408 where: short stacking energy: -86.844 Base-Backbone interact. energy: -0.707 local terms energy: -91.914834 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -23.086 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: 8 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -321.484598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.484598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.622125 (E_RNA) where: Base-Base interactions energy: -235.500 where: short stacking energy: -90.939 Base-Backbone interact. energy: 0.343 local terms energy: -86.464291 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -19.487 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: 1 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -299.443034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.443034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.654538 (E_RNA) where: Base-Base interactions energy: -216.723 where: short stacking energy: -80.880 Base-Backbone interact. energy: -0.470 local terms energy: -82.460975 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -21.943 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: 4 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -247.809740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.809740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.223414 (E_RNA) where: Base-Base interactions energy: -173.066 where: short stacking energy: -55.063 Base-Backbone interact. energy: 3.377 local terms energy: -78.534748 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -8.135 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: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -274.395670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.395670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.433764 (E_RNA) where: Base-Base interactions energy: -203.132 where: short stacking energy: -74.862 Base-Backbone interact. energy: 1.530 local terms energy: -72.832205 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -15.335 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: 96 Temperature: 1.221429 Total energy: -246.417720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.417720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.192811 (E_RNA) where: Base-Base interactions energy: -168.432 where: short stacking energy: -78.069 Base-Backbone interact. energy: -0.125 local terms energy: -82.635626 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -174.150669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.150669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.503370 (E_RNA) where: Base-Base interactions energy: -135.647 where: short stacking energy: -41.596 Base-Backbone interact. energy: 6.648 local terms energy: -49.504622 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: 4.353 (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: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -210.546159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.546159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.242098 (E_RNA) where: Base-Base interactions energy: -154.691 where: short stacking energy: -65.799 Base-Backbone interact. energy: 0.203 local terms energy: -63.754421 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -10.074 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 7.696 (S_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: -324.596174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.596174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.654468 (E_RNA) where: Base-Base interactions energy: -233.416 where: short stacking energy: -89.456 Base-Backbone interact. energy: -0.798 local terms energy: -90.440090 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -23.917 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: 8 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -322.647686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.647686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.886448 (E_RNA) where: Base-Base interactions energy: -233.513 where: short stacking energy: -92.143 Base-Backbone interact. energy: -0.621 local terms energy: -88.752917 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -19.469 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: 1 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -300.255070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.255070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.668942 (E_RNA) where: Base-Base interactions energy: -219.191 where: short stacking energy: -87.422 Base-Backbone interact. energy: -0.648 local terms energy: -80.829974 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -269.740632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.740632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.813114 (E_RNA) where: Base-Base interactions energy: -197.829 where: short stacking energy: -73.655 Base-Backbone interact. energy: 1.818 local terms energy: -73.802770 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -18.151 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: 97 Temperature: 1.157143 Total energy: -251.524668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.524668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.552297 (E_RNA) where: Base-Base interactions energy: -186.191 where: short stacking energy: -66.652 Base-Backbone interact. energy: 0.165 local terms energy: -65.526604 where: bonds (distance) C4'-P energy: -9.029 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -13.381 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -220.807191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.807191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.388658 (E_RNA) where: Base-Base interactions energy: -148.436 where: short stacking energy: -62.710 Base-Backbone interact. energy: -0.770 local terms energy: -75.183124 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 3.581 (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: 3 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -203.710377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.710377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.373931 (E_RNA) where: Base-Base interactions energy: -152.554 where: short stacking energy: -52.444 Base-Backbone interact. energy: 2.204 local terms energy: -54.023831 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -5.286 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -215.156026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.156026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.316557 (E_RNA) where: Base-Base interactions energy: -152.806 where: short stacking energy: -58.014 Base-Backbone interact. energy: -0.438 local terms energy: -68.072191 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -324.339375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.339375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.508702 (E_RNA) where: Base-Base interactions energy: -234.909 where: short stacking energy: -90.300 Base-Backbone interact. energy: -0.785 local terms energy: -88.814994 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -17.779 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: 98 Temperature: 0.964286 Total energy: -332.638501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.638501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.806708 (E_RNA) where: Base-Base interactions energy: -235.505 where: short stacking energy: -86.872 Base-Backbone interact. energy: 0.362 local terms energy: -97.663712 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -19.863 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: 98 Temperature: 1.028571 Total energy: -289.064169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.064169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.067866 (E_RNA) where: Base-Base interactions energy: -210.096 where: short stacking energy: -77.184 Base-Backbone interact. energy: 2.003 local terms energy: -80.974531 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -11.015 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -17.917 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: 6 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -275.668857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.668857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.733272 (E_RNA) where: Base-Base interactions energy: -190.270 where: short stacking energy: -70.261 Base-Backbone interact. energy: 1.775 local terms energy: -87.238947 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -17.948 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: 2 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -216.148753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.148753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.118966 (E_RNA) where: Base-Base interactions energy: -156.346 where: short stacking energy: -59.811 Base-Backbone interact. energy: -0.900 local terms energy: -64.872891 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -1.983 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -246.894341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.894341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.026651 (E_RNA) where: Base-Base interactions energy: -175.256 where: short stacking energy: -63.100 Base-Backbone interact. energy: -1.033 local terms energy: -70.737495 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -7.488 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: 3 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -203.793497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.793497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.354749 (E_RNA) where: Base-Base interactions energy: -144.660 where: short stacking energy: -41.321 Base-Backbone interact. energy: -0.143 local terms energy: -59.551826 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -9.556 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -185.230543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.230543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.459029 (E_RNA) where: Base-Base interactions energy: -122.813 where: short stacking energy: -43.211 Base-Backbone interact. energy: -0.468 local terms energy: -68.177962 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -5.578 Dist. restrs. and SS energy: 6.228 (S_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: 99 Temperature: 0.900000 Total energy: -313.839334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.839334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.942564 (E_RNA) where: Base-Base interactions energy: -215.361 where: short stacking energy: -79.368 Base-Backbone interact. energy: -0.394 local terms energy: -98.188319 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -18.026 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: 99 Temperature: 0.964286 Total energy: -324.336580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.336580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.349020 (E_RNA) where: Base-Base interactions energy: -244.397 where: short stacking energy: -90.604 Base-Backbone interact. energy: 3.537 local terms energy: -83.488852 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -19.159 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -277.006697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.006697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.034922 (E_RNA) where: Base-Base interactions energy: -196.683 where: short stacking energy: -71.334 Base-Backbone interact. energy: 0.938 local terms energy: -81.290663 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -280.643320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.643320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.910687 (E_RNA) where: Base-Base interactions energy: -199.913 where: short stacking energy: -73.463 Base-Backbone interact. energy: -1.104 local terms energy: -79.892866 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -235.754074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.754074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.989190 (E_RNA) where: Base-Base interactions energy: -154.690 where: short stacking energy: -71.380 Base-Backbone interact. energy: -0.438 local terms energy: -89.861167 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 9.235 (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: 4 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -238.725340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.725340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.991032 (E_RNA) where: Base-Base interactions energy: -182.114 where: short stacking energy: -64.784 Base-Backbone interact. energy: 0.418 local terms energy: -57.294739 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -10.894 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: 3 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -208.569315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.569315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.077318 (E_RNA) where: Base-Base interactions energy: -148.071 where: short stacking energy: -53.636 Base-Backbone interact. energy: -0.916 local terms energy: -65.089749 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -166.198176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.198176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.881409 (E_RNA) where: Base-Base interactions energy: -114.290 where: short stacking energy: -38.135 Base-Backbone interact. energy: 0.322 local terms energy: -58.914082 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -6.471 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -328.164464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.164464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.338211 (E_RNA) where: Base-Base interactions energy: -237.233 where: short stacking energy: -93.704 Base-Backbone interact. energy: 0.811 local terms energy: -91.915539 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -21.064 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: 100 Temperature: 0.964286 Total energy: -314.534144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.534144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.658877 (E_RNA) where: Base-Base interactions energy: -226.798 where: short stacking energy: -85.401 Base-Backbone interact. energy: -0.314 local terms energy: -87.547143 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -278.646965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.646965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.703225 (E_RNA) where: Base-Base interactions energy: -202.284 where: short stacking energy: -65.804 Base-Backbone interact. energy: 2.911 local terms energy: -79.330906 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -16.197 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: 1 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -295.618989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.618989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.628485 (E_RNA) where: Base-Base interactions energy: -209.504 where: short stacking energy: -79.838 Base-Backbone interact. energy: 2.056 local terms energy: -88.180752 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -18.674 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: 100 Temperature: 1.157143 Total energy: -250.467759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.467759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.517256 (E_RNA) where: Base-Base interactions energy: -182.150 where: short stacking energy: -62.211 Base-Backbone interact. energy: -0.166 local terms energy: -68.201458 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -7.970 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: 2 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -215.863305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.863305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.258849 (E_RNA) where: Base-Base interactions energy: -159.848 where: short stacking energy: -63.299 Base-Backbone interact. energy: 2.699 local terms energy: -65.109721 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -214.608796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.608796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.721330 (E_RNA) where: Base-Base interactions energy: -148.529 where: short stacking energy: -50.528 Base-Backbone interact. energy: -0.593 local terms energy: -68.599281 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -9.303 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -165.399857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.399857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.080880 (E_RNA) where: Base-Base interactions energy: -132.955 where: short stacking energy: -56.772 Base-Backbone interact. energy: -0.669 local terms energy: -40.457113 where: bonds (distance) C4'-P energy: 1.948 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -348.229969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.229969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.306388 (E_RNA) where: Base-Base interactions energy: -251.949 where: short stacking energy: -104.905 Base-Backbone interact. energy: 1.006 local terms energy: -97.363761 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -23.129 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: 101 Temperature: 0.964286 Total energy: -320.814370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.814370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.881602 (E_RNA) where: Base-Base interactions energy: -226.204 where: short stacking energy: -85.573 Base-Backbone interact. energy: -1.042 local terms energy: -93.635259 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -22.046 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: 6 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -296.024398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.024398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.299755 (E_RNA) where: Base-Base interactions energy: -209.242 where: short stacking energy: -71.942 Base-Backbone interact. energy: -0.249 local terms energy: -86.808713 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -291.443142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.443142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.500670 (E_RNA) where: Base-Base interactions energy: -200.580 where: short stacking energy: -75.141 Base-Backbone interact. energy: -0.633 local terms energy: -90.287575 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -241.484205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.484205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.635182 (E_RNA) where: Base-Base interactions energy: -170.057 where: short stacking energy: -60.288 Base-Backbone interact. energy: 5.606 local terms energy: -77.184254 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -10.041 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: 101 Temperature: 1.221429 Total energy: -203.323395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.323395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.429219 (E_RNA) where: Base-Base interactions energy: -151.944 where: short stacking energy: -58.537 Base-Backbone interact. energy: -0.067 local terms energy: -55.418471 where: bonds (distance) C4'-P energy: -8.732 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -7.294 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: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -203.015460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.015460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.436156 (E_RNA) where: Base-Base interactions energy: -150.419 where: short stacking energy: -48.306 Base-Backbone interact. energy: -1.526 local terms energy: -55.491251 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 4.421 (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: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -178.228330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.228330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.638338 (E_RNA) where: Base-Base interactions energy: -130.538 where: short stacking energy: -52.347 Base-Backbone interact. energy: -1.181 local terms energy: -59.918940 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 13.410 (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: 102 Temperature: 0.900000 Total energy: -335.632775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.632775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.884223 (E_RNA) where: Base-Base interactions energy: -233.663 where: short stacking energy: -91.898 Base-Backbone interact. energy: -0.595 local terms energy: -101.626208 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -326.814285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.814285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.892731 (E_RNA) where: Base-Base interactions energy: -242.091 where: short stacking energy: -96.705 Base-Backbone interact. energy: -1.275 local terms energy: -83.526732 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -22.001 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: 6 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -274.025012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.025012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.169536 (E_RNA) where: Base-Base interactions energy: -194.665 where: short stacking energy: -67.120 Base-Backbone interact. energy: 4.907 local terms energy: -84.411909 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -15.732 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: 1 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -308.326708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.326708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.394812 (E_RNA) where: Base-Base interactions energy: -223.199 where: short stacking energy: -94.953 Base-Backbone interact. energy: -0.174 local terms energy: -85.021909 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -12.245 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -233.329704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.329704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.375295 (E_RNA) where: Base-Base interactions energy: -159.987 where: short stacking energy: -57.574 Base-Backbone interact. energy: -0.388 local terms energy: -73.000273 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -8.800 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: 2 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -213.352062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.352062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.119969 (E_RNA) where: Base-Base interactions energy: -144.411 where: short stacking energy: -50.810 Base-Backbone interact. energy: -0.717 local terms energy: -69.991620 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -10.744 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -181.764409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.764409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.865139 (E_RNA) where: Base-Base interactions energy: -129.034 where: short stacking energy: -51.433 Base-Backbone interact. energy: -0.879 local terms energy: -64.951636 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -3.027 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 13.101 (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: 102 Temperature: 1.350000 Total energy: -181.000462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.000462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.973566 (E_RNA) where: Base-Base interactions energy: -124.988 where: short stacking energy: -42.751 Base-Backbone interact. energy: 0.703 local terms energy: -61.688610 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -10.966 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 4.973 (S_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: 103 Temperature: 0.900000 Total energy: -337.273451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.273451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.480812 (E_RNA) where: Base-Base interactions energy: -238.676 where: short stacking energy: -95.082 Base-Backbone interact. energy: 1.010 local terms energy: -99.815242 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -322.995697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.995697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.087214 (E_RNA) where: Base-Base interactions energy: -237.301 where: short stacking energy: -91.831 Base-Backbone interact. energy: 0.523 local terms energy: -86.309547 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -22.916 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: 6 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -275.075969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.075969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.140381 (E_RNA) where: Base-Base interactions energy: -198.018 where: short stacking energy: -72.032 Base-Backbone interact. energy: 0.497 local terms energy: -77.619550 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -12.884 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: 1 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -304.304275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.304275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.534824 (E_RNA) where: Base-Base interactions energy: -218.105 where: short stacking energy: -92.152 Base-Backbone interact. energy: 1.076 local terms energy: -87.505535 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -238.447565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.447565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.698805 (E_RNA) where: Base-Base interactions energy: -173.764 where: short stacking energy: -61.623 Base-Backbone interact. energy: -0.236 local terms energy: -64.698813 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -216.644787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.644787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.260767 (E_RNA) where: Base-Base interactions energy: -147.655 where: short stacking energy: -56.791 Base-Backbone interact. energy: -0.232 local terms energy: -72.374222 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -10.966 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -184.229430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.229430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.777324 (E_RNA) where: Base-Base interactions energy: -128.226 where: short stacking energy: -60.834 Base-Backbone interact. energy: -0.633 local terms energy: -64.918111 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 9.548 (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: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -197.813887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.813887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.806001 (E_RNA) where: Base-Base interactions energy: -132.525 where: short stacking energy: -45.410 Base-Backbone interact. energy: 0.109 local terms energy: -71.389558 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -336.255389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.255389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.255389 (E_RNA) where: Base-Base interactions energy: -240.721 where: short stacking energy: -97.004 Base-Backbone interact. energy: -0.250 local terms energy: -95.284906 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -315.623694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.623694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.648771 (E_RNA) where: Base-Base interactions energy: -224.637 where: short stacking energy: -84.601 Base-Backbone interact. energy: -0.657 local terms energy: -90.354433 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -298.828264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.828264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.905968 (E_RNA) where: Base-Base interactions energy: -206.902 where: short stacking energy: -73.895 Base-Backbone interact. energy: 0.371 local terms energy: -92.374611 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -22.569 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: 104 Temperature: 1.092857 Total energy: -276.440807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.440807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.532144 (E_RNA) where: Base-Base interactions energy: -196.265 where: short stacking energy: -75.852 Base-Backbone interact. energy: 0.212 local terms energy: -80.479255 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -16.692 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: 4 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -235.952848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.952848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.612089 (E_RNA) where: Base-Base interactions energy: -166.735 where: short stacking energy: -62.191 Base-Backbone interact. energy: 0.457 local terms energy: -73.334916 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -8.908 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -211.876013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.876013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.632745 (E_RNA) where: Base-Base interactions energy: -141.902 where: short stacking energy: -57.241 Base-Backbone interact. energy: -0.326 local terms energy: -73.405615 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. 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: -204.115904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.115904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.358391 (E_RNA) where: Base-Base interactions energy: -144.490 where: short stacking energy: -51.848 Base-Backbone interact. energy: -0.434 local terms energy: -60.433932 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -171.729226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.729226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.750219 (E_RNA) where: Base-Base interactions energy: -124.247 where: short stacking energy: -49.868 Base-Backbone interact. energy: -0.282 local terms energy: -51.221950 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -9.589 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -333.412549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.412549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.463711 (E_RNA) where: Base-Base interactions energy: -241.729 where: short stacking energy: -96.516 Base-Backbone interact. energy: -0.227 local terms energy: -91.508087 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -21.978 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: 105 Temperature: 0.964286 Total energy: -315.042451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.042451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.116449 (E_RNA) where: Base-Base interactions energy: -222.294 where: short stacking energy: -98.909 Base-Backbone interact. energy: 0.023 local terms energy: -92.845289 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -315.408345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.408345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.706929 (E_RNA) where: Base-Base interactions energy: -222.451 where: short stacking energy: -82.982 Base-Backbone interact. energy: -0.937 local terms energy: -92.318971 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -18.496 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: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -274.337056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.337056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.434898 (E_RNA) where: Base-Base interactions energy: -202.808 where: short stacking energy: -67.755 Base-Backbone interact. energy: 3.629 local terms energy: -75.256164 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -231.707584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.707584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.448162 (E_RNA) where: Base-Base interactions energy: -156.426 where: short stacking energy: -49.930 Base-Backbone interact. energy: -1.559 local terms energy: -74.462599 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. 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: -224.434124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.434124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.498453 (E_RNA) where: Base-Base interactions energy: -158.646 where: short stacking energy: -62.007 Base-Backbone interact. energy: -1.052 local terms energy: -65.800192 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -238.474490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.474490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.800457 (E_RNA) where: Base-Base interactions energy: -168.921 where: short stacking energy: -65.952 Base-Backbone interact. energy: -0.681 local terms energy: -76.198772 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -169.431484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.431484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.207975 (E_RNA) where: Base-Base interactions energy: -118.784 where: short stacking energy: -40.620 Base-Backbone interact. energy: -0.341 local terms energy: -58.082839 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 7.776 (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: 106 Temperature: 0.900000 Total energy: -327.238667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.238667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.553672 (E_RNA) where: Base-Base interactions energy: -231.853 where: short stacking energy: -98.778 Base-Backbone interact. energy: 1.879 local terms energy: -97.580196 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -317.394103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.394103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.596548 (E_RNA) where: Base-Base interactions energy: -221.499 where: short stacking energy: -85.979 Base-Backbone interact. energy: -0.240 local terms energy: -95.857566 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -23.728 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: 8 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -312.119399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.119399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.186368 (E_RNA) where: Base-Base interactions energy: -221.831 where: short stacking energy: -83.401 Base-Backbone interact. energy: -0.256 local terms energy: -90.099066 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -21.927 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: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -266.588646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.588646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.776632 (E_RNA) where: Base-Base interactions energy: -182.630 where: short stacking energy: -60.529 Base-Backbone interact. energy: -1.051 local terms energy: -83.095839 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -219.802539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.802539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.331880 (E_RNA) where: Base-Base interactions energy: -148.590 where: short stacking energy: -45.778 Base-Backbone interact. energy: -0.642 local terms energy: -73.099880 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -3.267 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: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -223.334940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.334940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.414369 (E_RNA) where: Base-Base interactions energy: -153.062 where: short stacking energy: -49.642 Base-Backbone interact. energy: -0.846 local terms energy: -70.506744 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -240.219474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.219474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.324905 (E_RNA) where: Base-Base interactions energy: -172.756 where: short stacking energy: -65.527 Base-Backbone interact. energy: 0.896 local terms energy: -76.464470 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 8.105 (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: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -155.244751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.244751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.171425 (E_RNA) where: Base-Base interactions energy: -110.135 where: short stacking energy: -38.688 Base-Backbone interact. energy: 0.476 local terms energy: -59.511726 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 13.927 (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: 107 Temperature: 0.900000 Total energy: -324.221045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.221045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.304670 (E_RNA) where: Base-Base interactions energy: -230.368 where: short stacking energy: -88.315 Base-Backbone interact. energy: -0.244 local terms energy: -93.692821 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -313.867403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.867403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.041984 (E_RNA) where: Base-Base interactions energy: -227.804 where: short stacking energy: -84.913 Base-Backbone interact. energy: -0.756 local terms energy: -85.481928 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -16.621 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: 5 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -318.869227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.869227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.928692 (E_RNA) where: Base-Base interactions energy: -227.011 where: short stacking energy: -91.373 Base-Backbone interact. energy: -0.342 local terms energy: -91.575985 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -234.119542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.119542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.866432 (E_RNA) where: Base-Base interactions energy: -163.889 where: short stacking energy: -56.821 Base-Backbone interact. energy: -0.535 local terms energy: -70.442722 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -10.226 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: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -260.796218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.796218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.922634 (E_RNA) where: Base-Base interactions energy: -183.295 where: short stacking energy: -56.355 Base-Backbone interact. energy: -1.764 local terms energy: -75.864153 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -225.624819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.624819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.636815 (E_RNA) where: Base-Base interactions energy: -167.599 where: short stacking energy: -65.858 Base-Backbone interact. energy: -0.228 local terms energy: -65.810556 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -2.616 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -224.949763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.949763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.179033 (E_RNA) where: Base-Base interactions energy: -163.923 where: short stacking energy: -63.439 Base-Backbone interact. energy: -0.288 local terms energy: -60.967379 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -5.095 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -11.316 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: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -141.509047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.509047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.456336 (E_RNA) where: Base-Base interactions energy: -101.601 where: short stacking energy: -35.468 Base-Backbone interact. energy: -2.225 local terms energy: -50.629785 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -6.587 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: 2.716 Dist. restrs. and SS energy: 12.947 (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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -322.248353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.248353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.631574 (E_RNA) where: Base-Base interactions energy: -230.344 where: short stacking energy: -94.547 Base-Backbone interact. energy: -0.027 local terms energy: -92.260717 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -23.195 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: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -318.399185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.399185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.621731 (E_RNA) where: Base-Base interactions energy: -234.806 where: short stacking energy: -82.069 Base-Backbone interact. energy: -0.415 local terms energy: -83.401383 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -16.318 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: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -307.618576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.618576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.091013 (E_RNA) where: Base-Base interactions energy: -230.200 where: short stacking energy: -85.562 Base-Backbone interact. energy: 0.432 local terms energy: -78.323046 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -20.238 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: 3 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -244.470816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.470816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.148144 (E_RNA) where: Base-Base interactions energy: -168.715 where: short stacking energy: -63.267 Base-Backbone interact. energy: -0.229 local terms energy: -76.204577 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -13.221 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -264.294624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.294624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.803549 (E_RNA) where: Base-Base interactions energy: -191.485 where: short stacking energy: -70.093 Base-Backbone interact. energy: -0.388 local terms energy: -72.929920 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -207.280780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.280780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.126548 (E_RNA) where: Base-Base interactions energy: -154.447 where: short stacking energy: -53.277 Base-Backbone interact. energy: -0.626 local terms energy: -55.053575 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -2.645 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 2.846 (S_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: 108 Temperature: 1.285714 Total energy: -239.999919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.999919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.488060 (E_RNA) where: Base-Base interactions energy: -158.702 where: short stacking energy: -61.029 Base-Backbone interact. energy: -0.496 local terms energy: -81.290465 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -9.311 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: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -182.105959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.105959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.892546 (E_RNA) where: Base-Base interactions energy: -129.351 where: short stacking energy: -42.485 Base-Backbone interact. energy: -1.605 local terms energy: -59.936187 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -336.688287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.688287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.738865 (E_RNA) where: Base-Base interactions energy: -236.520 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.302 local terms energy: -99.916979 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -310.751519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.751519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.013899 (E_RNA) where: Base-Base interactions energy: -218.921 where: short stacking energy: -79.790 Base-Backbone interact. energy: -1.106 local terms energy: -90.986539 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -300.515787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.515787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.584155 (E_RNA) where: Base-Base interactions energy: -219.541 where: short stacking energy: -84.620 Base-Backbone interact. energy: -1.944 local terms energy: -79.098465 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -20.056 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: 6 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -262.481902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.481902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.575903 (E_RNA) where: Base-Base interactions energy: -195.819 where: short stacking energy: -68.597 Base-Backbone interact. energy: -0.065 local terms energy: -66.691532 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -9.741 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: 3 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -221.619958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.619958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.023606 (E_RNA) where: Base-Base interactions energy: -156.265 where: short stacking energy: -55.466 Base-Backbone interact. energy: -1.089 local terms energy: -64.670064 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -227.592941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.592941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.969965 (E_RNA) where: Base-Base interactions energy: -147.359 where: short stacking energy: -44.828 Base-Backbone interact. energy: -0.847 local terms energy: -79.763976 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -9.198 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -209.508452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.508452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.211748 (E_RNA) where: Base-Base interactions energy: -140.317 where: short stacking energy: -61.468 Base-Backbone interact. energy: 0.380 local terms energy: -73.274399 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -167.674213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.674213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.863744 (E_RNA) where: Base-Base interactions energy: -124.840 where: short stacking energy: -41.014 Base-Backbone interact. energy: 1.517 local terms energy: -53.540211 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -11.097 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -8.761 Dist. restrs. and SS energy: 9.190 (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: 110 Temperature: 0.900000 Total energy: -333.688845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.688845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.742624 (E_RNA) where: Base-Base interactions energy: -244.234 where: short stacking energy: -90.171 Base-Backbone interact. energy: -0.516 local terms energy: -88.992327 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -22.872 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: 110 Temperature: 0.964286 Total energy: -310.080746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.080746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.297467 (E_RNA) where: Base-Base interactions energy: -214.520 where: short stacking energy: -80.560 Base-Backbone interact. energy: -0.104 local terms energy: -95.673397 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -324.375453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.375453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.409279 (E_RNA) where: Base-Base interactions energy: -230.879 where: short stacking energy: -91.942 Base-Backbone interact. energy: -1.541 local terms energy: -91.988967 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -21.010 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: 6 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -278.260088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.260088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.260088 (E_RNA) where: Base-Base interactions energy: -201.209 where: short stacking energy: -71.683 Base-Backbone interact. energy: -0.366 local terms energy: -76.684749 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -241.034966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.034966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.004399 (E_RNA) where: Base-Base interactions energy: -170.499 where: short stacking energy: -68.411 Base-Backbone interact. energy: 0.296 local terms energy: -71.800737 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -10.332 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -233.323564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.323564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.214232 (E_RNA) where: Base-Base interactions energy: -159.821 where: short stacking energy: -56.029 Base-Backbone interact. energy: -0.246 local terms energy: -74.147662 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -10.667 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -219.770280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.770280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.132493 (E_RNA) where: Base-Base interactions energy: -153.621 where: short stacking energy: -64.664 Base-Backbone interact. energy: -0.675 local terms energy: -70.836222 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 5.362 (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: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -195.015571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.015571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.869836 (E_RNA) where: Base-Base interactions energy: -145.225 where: short stacking energy: -59.170 Base-Backbone interact. energy: -1.261 local terms energy: -60.383347 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -3.969 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -11.637 Dist. restrs. and SS energy: 11.854 (S_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: 111 Temperature: 0.900000 Total energy: -328.198784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.198784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.240199 (E_RNA) where: Base-Base interactions energy: -231.246 where: short stacking energy: -93.097 Base-Backbone interact. energy: 0.824 local terms energy: -97.818653 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -329.076547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.076547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.085026 (E_RNA) where: Base-Base interactions energy: -244.318 where: short stacking energy: -101.547 Base-Backbone interact. energy: -1.143 local terms energy: -83.623994 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -21.197 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: 1 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -307.095663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.095663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.159348 (E_RNA) where: Base-Base interactions energy: -222.604 where: short stacking energy: -86.067 Base-Backbone interact. energy: -0.119 local terms energy: -84.436975 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -20.443 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: 111 Temperature: 1.092857 Total energy: -270.520051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.520051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.812630 (E_RNA) where: Base-Base interactions energy: -191.261 where: short stacking energy: -73.659 Base-Backbone interact. energy: 2.189 local terms energy: -81.740841 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -15.589 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: 3 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -244.540857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.540857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.234865 (E_RNA) where: Base-Base interactions energy: -168.824 where: short stacking energy: -70.948 Base-Backbone interact. energy: 1.847 local terms energy: -79.257225 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -15.677 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: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -259.763218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.763218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.847473 (E_RNA) where: Base-Base interactions energy: -181.521 where: short stacking energy: -71.722 Base-Backbone interact. energy: -1.137 local terms energy: -77.189648 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -252.692604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.692604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.529586 (E_RNA) where: Base-Base interactions energy: -185.703 where: short stacking energy: -78.019 Base-Backbone interact. energy: -0.941 local terms energy: -72.886105 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -4.074 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 6.837 (S_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: 111 Temperature: 1.350000 Total energy: -196.571359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.571359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.104932 (E_RNA) where: Base-Base interactions energy: -142.620 where: short stacking energy: -56.025 Base-Backbone interact. energy: -0.811 local terms energy: -65.674416 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -6.554 Dist. restrs. and SS energy: 12.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -330.919863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.919863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.100230 (E_RNA) where: Base-Base interactions energy: -232.598 where: short stacking energy: -92.935 Base-Backbone interact. energy: -0.969 local terms energy: -97.533125 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -326.771621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.771621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.028683 (E_RNA) where: Base-Base interactions energy: -229.654 where: short stacking energy: -85.096 Base-Backbone interact. energy: -0.249 local terms energy: -97.125532 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -21.580 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: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -321.903408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.903408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.036455 (E_RNA) where: Base-Base interactions energy: -226.411 where: short stacking energy: -87.671 Base-Backbone interact. energy: -0.556 local terms energy: -95.069026 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -22.212 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: 112 Temperature: 1.092857 Total energy: -287.256088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.256088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.452565 (E_RNA) where: Base-Base interactions energy: -199.003 where: short stacking energy: -70.432 Base-Backbone interact. energy: -0.905 local terms energy: -87.544972 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -14.482 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: 3 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -245.502780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.502780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.785672 (E_RNA) where: Base-Base interactions energy: -174.853 where: short stacking energy: -69.248 Base-Backbone interact. energy: 1.010 local terms energy: -73.942641 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -13.849 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -249.022334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.022334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.225061 (E_RNA) where: Base-Base interactions energy: -177.335 where: short stacking energy: -69.509 Base-Backbone interact. energy: -0.385 local terms energy: -71.505274 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -10.955 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: 7 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -208.416687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.416687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.882421 (E_RNA) where: Base-Base interactions energy: -154.650 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.511 local terms energy: -65.720582 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: 12.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -218.814197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.814197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.698739 (E_RNA) where: Base-Base interactions energy: -155.893 where: short stacking energy: -74.254 Base-Backbone interact. energy: 0.265 local terms energy: -78.071029 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 14.885 (S_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: -335.596804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.596804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.720382 (E_RNA) where: Base-Base interactions energy: -231.744 where: short stacking energy: -97.245 Base-Backbone interact. energy: -1.584 local terms energy: -102.392136 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -24.260 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: 5 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -324.106200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.106200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.280984 (E_RNA) where: Base-Base interactions energy: -236.643 where: short stacking energy: -88.620 Base-Backbone interact. energy: -0.545 local terms energy: -87.092359 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -22.019 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: 1 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -308.295091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.295091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.615274 (E_RNA) where: Base-Base interactions energy: -207.474 where: short stacking energy: -80.229 Base-Backbone interact. energy: -0.263 local terms energy: -100.878556 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -281.999286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.999286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.102620 (E_RNA) where: Base-Base interactions energy: -202.929 where: short stacking energy: -76.232 Base-Backbone interact. energy: -0.412 local terms energy: -78.761282 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -16.602 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: 3 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -250.570405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.570405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.718997 (E_RNA) where: Base-Base interactions energy: -181.146 where: short stacking energy: -72.509 Base-Backbone interact. energy: -0.694 local terms energy: -68.878608 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -14.548 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: 113 Temperature: 1.221429 Total energy: -205.286488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.286488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.683086 (E_RNA) where: Base-Base interactions energy: -157.125 where: short stacking energy: -48.915 Base-Backbone interact. energy: 2.328 local terms energy: -57.885972 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 7.397 (S_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: 113 Temperature: 1.285714 Total energy: -244.866750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.866750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.021476 (E_RNA) where: Base-Base interactions energy: -183.147 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.852 local terms energy: -61.022236 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -7.914 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -203.268357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.268357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.203258 (E_RNA) where: Base-Base interactions energy: -142.470 where: short stacking energy: -61.521 Base-Backbone interact. energy: -1.029 local terms energy: -70.703391 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 10.935 (S_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: -335.041549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.041549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.041549 (E_RNA) where: Base-Base interactions energy: -246.367 where: short stacking energy: -103.152 Base-Backbone interact. energy: 1.753 local terms energy: -90.427355 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -327.707552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.707552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.852373 (E_RNA) where: Base-Base interactions energy: -231.849 where: short stacking energy: -81.872 Base-Backbone interact. energy: -0.774 local terms energy: -95.229406 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -23.584 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: 1 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -307.666391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.666391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.194167 (E_RNA) where: Base-Base interactions energy: -220.708 where: short stacking energy: -88.517 Base-Backbone interact. energy: -0.143 local terms energy: -87.343581 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -15.383 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: 6 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -267.237822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.237822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.423628 (E_RNA) where: Base-Base interactions energy: -189.994 where: short stacking energy: -66.373 Base-Backbone interact. energy: -0.132 local terms energy: -77.297527 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -10.795 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: 114 Temperature: 1.157143 Total energy: -258.705114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.705114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.790594 (E_RNA) where: Base-Base interactions energy: -186.290 where: short stacking energy: -72.906 Base-Backbone interact. energy: -0.472 local terms energy: -72.029198 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -202.430858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.430858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.848677 (E_RNA) where: Base-Base interactions energy: -150.161 where: short stacking energy: -48.336 Base-Backbone interact. energy: -0.849 local terms energy: -58.838515 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: 1.021 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. 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: -239.985080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.985080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.250197 (E_RNA) where: Base-Base interactions energy: -172.588 where: short stacking energy: -68.957 Base-Backbone interact. energy: -0.829 local terms energy: -66.833356 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -14.164 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: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -221.786901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.786901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.158226 (E_RNA) where: Base-Base interactions energy: -168.414 where: short stacking energy: -59.445 Base-Backbone interact. energy: -1.048 local terms energy: -52.696784 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -10.152 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -8.606 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: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -342.060083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.060083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.160346 (E_RNA) where: Base-Base interactions energy: -253.411 where: short stacking energy: -99.057 Base-Backbone interact. energy: -0.422 local terms energy: -88.327419 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -290.068393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.068393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.183107 (E_RNA) where: Base-Base interactions energy: -205.920 where: short stacking energy: -86.358 Base-Backbone interact. energy: -0.502 local terms energy: -83.761333 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -13.657 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: 115 Temperature: 1.028571 Total energy: -302.876021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.876021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.972346 (E_RNA) where: Base-Base interactions energy: -217.911 where: short stacking energy: -79.341 Base-Backbone interact. energy: -0.108 local terms energy: -84.953722 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -20.254 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: 6 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -278.827455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.827455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.855235 (E_RNA) where: Base-Base interactions energy: -193.366 where: short stacking energy: -67.236 Base-Backbone interact. energy: -0.074 local terms energy: -85.415158 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -15.453 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: 3 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -251.940056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.940056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.013192 (E_RNA) where: Base-Base interactions energy: -183.217 where: short stacking energy: -65.966 Base-Backbone interact. energy: -0.395 local terms energy: -68.401805 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -243.821340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.821340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.853877 (E_RNA) where: Base-Base interactions energy: -167.981 where: short stacking energy: -66.576 Base-Backbone interact. energy: -0.411 local terms energy: -79.461113 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -190.356324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.356324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.513461 (E_RNA) where: Base-Base interactions energy: -133.482 where: short stacking energy: -47.983 Base-Backbone interact. energy: -0.531 local terms energy: -69.500540 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -4.875 Dist. restrs. and SS energy: 13.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -189.742475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.742475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.853072 (E_RNA) where: Base-Base interactions energy: -133.453 where: short stacking energy: -41.404 Base-Backbone interact. energy: 0.376 local terms energy: -58.776110 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -7.387 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 2.111 (S_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: -339.857458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.857458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.906584 (E_RNA) where: Base-Base interactions energy: -243.961 where: short stacking energy: -93.458 Base-Backbone interact. energy: -0.456 local terms energy: -95.489121 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -287.674000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.674000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.742542 (E_RNA) where: Base-Base interactions energy: -199.341 where: short stacking energy: -81.253 Base-Backbone interact. energy: -0.691 local terms energy: -87.709838 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -15.007 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: 116 Temperature: 1.028571 Total energy: -302.874125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.874125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.103361 (E_RNA) where: Base-Base interactions energy: -210.272 where: short stacking energy: -80.451 Base-Backbone interact. energy: -0.371 local terms energy: -92.460821 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -280.927497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.927497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.005989 (E_RNA) where: Base-Base interactions energy: -202.575 where: short stacking energy: -78.112 Base-Backbone interact. energy: 0.564 local terms energy: -78.995333 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -240.403997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.403997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.325853 (E_RNA) where: Base-Base interactions energy: -169.634 where: short stacking energy: -75.628 Base-Backbone interact. energy: 0.356 local terms energy: -74.047701 where: bonds (distance) C4'-P energy: -5.424 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -248.000715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.000715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.282382 (E_RNA) where: Base-Base interactions energy: -178.276 where: short stacking energy: -59.115 Base-Backbone interact. energy: -1.898 local terms energy: -68.109270 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -6.660 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: 7 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -204.051468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.051468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.914699 (E_RNA) where: Base-Base interactions energy: -149.515 where: short stacking energy: -54.533 Base-Backbone interact. energy: -0.841 local terms energy: -62.558501 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 8.863 (S_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: 116 Temperature: 1.350000 Total energy: -171.407827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.407827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.341134 (E_RNA) where: Base-Base interactions energy: -114.312 where: short stacking energy: -44.963 Base-Backbone interact. energy: -0.420 local terms energy: -65.608718 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -336.731047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.731047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.839769 (E_RNA) where: Base-Base interactions energy: -239.207 where: short stacking energy: -90.318 Base-Backbone interact. energy: 1.060 local terms energy: -98.692692 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -339.301944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.301944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.337846 (E_RNA) where: Base-Base interactions energy: -239.443 where: short stacking energy: -92.443 Base-Backbone interact. energy: -0.351 local terms energy: -99.543525 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -22.991 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: 117 Temperature: 1.028571 Total energy: -290.483072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.483072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.865067 (E_RNA) where: Base-Base interactions energy: -200.343 where: short stacking energy: -75.641 Base-Backbone interact. energy: -0.594 local terms energy: -89.928052 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -14.102 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: 6 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -268.485317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.485317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.743343 (E_RNA) where: Base-Base interactions energy: -190.767 where: short stacking energy: -70.124 Base-Backbone interact. energy: 0.566 local terms energy: -78.542310 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -13.877 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: 2 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -240.844823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.844823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.031791 (E_RNA) where: Base-Base interactions energy: -164.385 where: short stacking energy: -69.073 Base-Backbone interact. energy: -0.407 local terms energy: -78.239849 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 2.187 (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: 7 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -204.184485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.184485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.201187 (E_RNA) where: Base-Base interactions energy: -149.383 where: short stacking energy: -57.034 Base-Backbone interact. energy: -0.956 local terms energy: -59.862565 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 6.017 (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: 3 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -250.098369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.098369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.191523 (E_RNA) where: Base-Base interactions energy: -180.752 where: short stacking energy: -66.241 Base-Backbone interact. energy: -1.236 local terms energy: -68.203478 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -163.422842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.422842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.407472 (E_RNA) where: Base-Base interactions energy: -107.315 where: short stacking energy: -40.355 Base-Backbone interact. energy: -0.649 local terms energy: -63.443596 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 7.985 (S_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: 118 Temperature: 0.900000 Total energy: -338.722967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.722967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.994451 (E_RNA) where: Base-Base interactions energy: -247.882 where: short stacking energy: -97.622 Base-Backbone interact. energy: -0.389 local terms energy: -90.723910 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -334.886063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.886063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.994961 (E_RNA) where: Base-Base interactions energy: -239.073 where: short stacking energy: -89.806 Base-Backbone interact. energy: -0.356 local terms energy: -95.565393 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -22.094 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: 118 Temperature: 1.028571 Total energy: -280.718674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.718674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.880498 (E_RNA) where: Base-Base interactions energy: -196.191 where: short stacking energy: -70.354 Base-Backbone interact. energy: 0.010 local terms energy: -84.698996 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -279.774441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.774441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.892019 (E_RNA) where: Base-Base interactions energy: -202.229 where: short stacking energy: -76.812 Base-Backbone interact. energy: -0.929 local terms energy: -76.733432 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -232.904910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.904910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.849876 (E_RNA) where: Base-Base interactions energy: -163.511 where: short stacking energy: -61.335 Base-Backbone interact. energy: -0.557 local terms energy: -74.781603 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -0.717 tors. eta vs tors. theta energy: -14.292 Dist. restrs. and SS energy: 5.945 (S_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: 118 Temperature: 1.221429 Total energy: -217.717730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.717730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.369141 (E_RNA) where: Base-Base interactions energy: -147.272 where: short stacking energy: -56.606 Base-Backbone interact. energy: -0.518 local terms energy: -75.578652 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -9.373 Dist. restrs. and SS energy: 5.651 (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: 118 Temperature: 1.285714 Total energy: -249.522159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.522159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.630404 (E_RNA) where: Base-Base interactions energy: -186.165 where: short stacking energy: -72.203 Base-Backbone interact. energy: -0.761 local terms energy: -62.704060 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -9.430 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -185.527262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.527262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.812287 (E_RNA) where: Base-Base interactions energy: -128.900 where: short stacking energy: -41.241 Base-Backbone interact. energy: -0.115 local terms energy: -59.797450 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -9.116 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 3.285 (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: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -343.766452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.766452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.919745 (E_RNA) where: Base-Base interactions energy: -246.310 where: short stacking energy: -100.392 Base-Backbone interact. energy: -1.279 local terms energy: -96.331395 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -22.195 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: 119 Temperature: 0.964286 Total energy: -330.208963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.208963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.590370 (E_RNA) where: Base-Base interactions energy: -234.843 where: short stacking energy: -87.101 Base-Backbone interact. energy: -1.403 local terms energy: -94.344170 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -23.106 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: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -272.862928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.862928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.030390 (E_RNA) where: Base-Base interactions energy: -193.351 where: short stacking energy: -70.915 Base-Backbone interact. energy: -0.562 local terms energy: -79.117902 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -14.316 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: 1 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -283.850338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.850338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.451161 (E_RNA) where: Base-Base interactions energy: -206.522 where: short stacking energy: -84.880 Base-Backbone interact. energy: 0.953 local terms energy: -78.882584 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -18.321 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -257.681203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.681203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.703766 (E_RNA) where: Base-Base interactions energy: -198.909 where: short stacking energy: -83.609 Base-Backbone interact. energy: -0.605 local terms energy: -62.189893 where: bonds (distance) C4'-P energy: -7.370 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 4.023 (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: 3 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -236.540269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.540269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.582249 (E_RNA) where: Base-Base interactions energy: -176.441 where: short stacking energy: -66.392 Base-Backbone interact. energy: 1.675 local terms energy: -61.816231 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -9.163 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: 119 Temperature: 1.285714 Total energy: -217.694631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.694631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.104264 (E_RNA) where: Base-Base interactions energy: -146.145 where: short stacking energy: -67.284 Base-Backbone interact. energy: -0.533 local terms energy: -75.426848 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -9.706 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -185.358851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.358851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.859308 (E_RNA) where: Base-Base interactions energy: -120.769 where: short stacking energy: -47.231 Base-Backbone interact. energy: -0.242 local terms energy: -66.848566 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: 2.500 (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: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -332.197649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.197649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.292724 (E_RNA) where: Base-Base interactions energy: -245.211 where: short stacking energy: -87.888 Base-Backbone interact. energy: -0.303 local terms energy: -86.778331 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -19.774 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: 120 Temperature: 0.964286 Total energy: -329.369204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.369204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.537954 (E_RNA) where: Base-Base interactions energy: -228.552 where: short stacking energy: -90.089 Base-Backbone interact. energy: -0.283 local terms energy: -100.703383 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -290.940104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.940104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.082191 (E_RNA) where: Base-Base interactions energy: -209.845 where: short stacking energy: -89.435 Base-Backbone interact. energy: 0.514 local terms energy: -81.750819 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -19.533 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: 6 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -266.417141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.417141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.741458 (E_RNA) where: Base-Base interactions energy: -187.947 where: short stacking energy: -66.061 Base-Backbone interact. energy: -1.418 local terms energy: -77.377254 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -255.110796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.110796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.816536 (E_RNA) where: Base-Base interactions energy: -187.434 where: short stacking energy: -81.017 Base-Backbone interact. energy: -0.216 local terms energy: -73.167271 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -16.048 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: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -231.506742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.506742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.780098 (E_RNA) where: Base-Base interactions energy: -171.790 where: short stacking energy: -65.063 Base-Backbone interact. energy: -0.884 local terms energy: -59.106045 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -208.509293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.509293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.990092 (E_RNA) where: Base-Base interactions energy: -148.993 where: short stacking energy: -56.868 Base-Backbone interact. energy: -1.006 local terms energy: -62.991449 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -10.604 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 4.481 (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: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -183.207253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.207253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.904784 (E_RNA) where: Base-Base interactions energy: -124.221 where: short stacking energy: -46.074 Base-Backbone interact. energy: 0.306 local terms energy: -64.989994 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 5.698 (S_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: -335.699786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.699786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.777587 (E_RNA) where: Base-Base interactions energy: -236.850 where: short stacking energy: -88.331 Base-Backbone interact. energy: -0.569 local terms energy: -98.358304 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -20.797 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: 121 Temperature: 0.964286 Total energy: -329.421763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.421763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.626490 (E_RNA) where: Base-Base interactions energy: -235.245 where: short stacking energy: -87.229 Base-Backbone interact. energy: -0.273 local terms energy: -94.108274 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -21.127 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: 1 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -303.161323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.161323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.311199 (E_RNA) where: Base-Base interactions energy: -212.048 where: short stacking energy: -88.679 Base-Backbone interact. energy: 0.817 local terms energy: -92.080028 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -272.244159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.244159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.412726 (E_RNA) where: Base-Base interactions energy: -191.914 where: short stacking energy: -69.008 Base-Backbone interact. energy: -1.262 local terms energy: -79.237156 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -17.602 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: 2 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -231.111160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.111160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.868303 (E_RNA) where: Base-Base interactions energy: -155.956 where: short stacking energy: -62.507 Base-Backbone interact. energy: -0.134 local terms energy: -77.777548 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -230.638668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.638668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.677397 (E_RNA) where: Base-Base interactions energy: -172.572 where: short stacking energy: -57.965 Base-Backbone interact. energy: 1.378 local terms energy: -59.483399 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -204.244816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.244816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.520248 (E_RNA) where: Base-Base interactions energy: -142.890 where: short stacking energy: -47.780 Base-Backbone interact. energy: 0.599 local terms energy: -66.229646 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -9.880 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -182.488328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.488328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.071638 (E_RNA) where: Base-Base interactions energy: -126.946 where: short stacking energy: -54.240 Base-Backbone interact. energy: -0.149 local terms energy: -61.977171 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -331.593691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.593691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.624253 (E_RNA) where: Base-Base interactions energy: -238.230 where: short stacking energy: -92.184 Base-Backbone interact. energy: -0.765 local terms energy: -92.629014 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -22.937 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: 8 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -327.165231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.165231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.267465 (E_RNA) where: Base-Base interactions energy: -234.702 where: short stacking energy: -95.104 Base-Backbone interact. energy: -0.350 local terms energy: -92.215417 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -22.061 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: 6 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -285.644660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.644660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.840462 (E_RNA) where: Base-Base interactions energy: -194.607 where: short stacking energy: -70.766 Base-Backbone interact. energy: 0.403 local terms energy: -91.635729 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -17.491 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: 1 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -302.578812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.578812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.666959 (E_RNA) where: Base-Base interactions energy: -220.126 where: short stacking energy: -94.005 Base-Backbone interact. energy: -0.085 local terms energy: -82.455579 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -238.044453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.044453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.277959 (E_RNA) where: Base-Base interactions energy: -176.878 where: short stacking energy: -65.941 Base-Backbone interact. energy: -1.043 local terms energy: -60.357201 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -7.953 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: 2 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -231.540900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.540900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.118705 (E_RNA) where: Base-Base interactions energy: -165.075 where: short stacking energy: -63.351 Base-Backbone interact. energy: -0.476 local terms energy: -66.567906 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -206.277858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.277858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.999544 (E_RNA) where: Base-Base interactions energy: -145.547 where: short stacking energy: -50.130 Base-Backbone interact. energy: -0.977 local terms energy: -64.475991 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 4.722 (S_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: 122 Temperature: 1.350000 Total energy: -208.893073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.893073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.931044 (E_RNA) where: Base-Base interactions energy: -143.456 where: short stacking energy: -55.853 Base-Backbone interact. energy: 0.250 local terms energy: -70.725390 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -4.724 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -334.816195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.816195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.839099 (E_RNA) where: Base-Base interactions energy: -236.424 where: short stacking energy: -85.785 Base-Backbone interact. energy: -0.296 local terms energy: -98.118985 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -24.268 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: 8 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -320.710816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.710816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.910196 (E_RNA) where: Base-Base interactions energy: -234.543 where: short stacking energy: -90.913 Base-Backbone interact. energy: -0.989 local terms energy: -85.378774 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -21.963 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: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -290.156651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.156651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.472477 (E_RNA) where: Base-Base interactions energy: -210.043 where: short stacking energy: -77.514 Base-Backbone interact. energy: -1.293 local terms energy: -79.137186 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -295.764515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.764515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.931902 (E_RNA) where: Base-Base interactions energy: -206.765 where: short stacking energy: -80.528 Base-Backbone interact. energy: -0.496 local terms energy: -88.670968 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -252.838582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.838582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.997884 (E_RNA) where: Base-Base interactions energy: -162.358 where: short stacking energy: -60.446 Base-Backbone interact. energy: -1.690 local terms energy: -88.949882 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -15.541 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: 2 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -251.367853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.367853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.635224 (E_RNA) where: Base-Base interactions energy: -181.717 where: short stacking energy: -66.296 Base-Backbone interact. energy: -0.112 local terms energy: -69.806203 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -202.357390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.357390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.036157 (E_RNA) where: Base-Base interactions energy: -136.535 where: short stacking energy: -53.025 Base-Backbone interact. energy: 0.202 local terms energy: -72.703520 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 6.679 (S_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: 123 Temperature: 1.350000 Total energy: -210.936978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.936978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.624715 (E_RNA) where: Base-Base interactions energy: -141.586 where: short stacking energy: -55.175 Base-Backbone interact. energy: -0.603 local terms energy: -70.435803 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -330.193327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.193327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.197364 (E_RNA) where: Base-Base interactions energy: -238.397 where: short stacking energy: -90.415 Base-Backbone interact. energy: -0.320 local terms energy: -91.480090 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -20.483 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: 5 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -322.949068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.949068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.979712 (E_RNA) where: Base-Base interactions energy: -240.166 where: short stacking energy: -92.892 Base-Backbone interact. energy: 3.298 local terms energy: -86.111691 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -20.817 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: 124 Temperature: 1.028571 Total energy: -301.327465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.327465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.615588 (E_RNA) where: Base-Base interactions energy: -217.674 where: short stacking energy: -78.645 Base-Backbone interact. energy: 0.052 local terms energy: -83.993166 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -17.505 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -283.200317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.200317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.712413 (E_RNA) where: Base-Base interactions energy: -201.685 where: short stacking energy: -71.062 Base-Backbone interact. energy: 1.604 local terms energy: -83.630970 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -10.944 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -244.504284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.504284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.652003 (E_RNA) where: Base-Base interactions energy: -175.638 where: short stacking energy: -64.704 Base-Backbone interact. energy: -1.476 local terms energy: -67.538537 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -11.497 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: 124 Temperature: 1.221429 Total energy: -239.313989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.313989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.653387 (E_RNA) where: Base-Base interactions energy: -169.868 where: short stacking energy: -64.941 Base-Backbone interact. energy: 1.262 local terms energy: -71.047634 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -14.580 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: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -182.841118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.841118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.195765 (E_RNA) where: Base-Base interactions energy: -121.951 where: short stacking energy: -43.958 Base-Backbone interact. energy: 0.870 local terms energy: -64.115167 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -182.183680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.183680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.813590 (E_RNA) where: Base-Base interactions energy: -143.436 where: short stacking energy: -58.570 Base-Backbone interact. energy: -0.027 local terms energy: -48.350520 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -1.392 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 9.630 (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: 125 Temperature: 0.900000 Total energy: -327.007275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.007275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.084544 (E_RNA) where: Base-Base interactions energy: -246.763 where: short stacking energy: -98.930 Base-Backbone interact. energy: -0.294 local terms energy: -80.028171 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -21.901 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: 5 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -328.065896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.065896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.092286 (E_RNA) where: Base-Base interactions energy: -241.174 where: short stacking energy: -88.830 Base-Backbone interact. energy: 0.156 local terms energy: -87.074268 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -313.784418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.784418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.939054 (E_RNA) where: Base-Base interactions energy: -230.830 where: short stacking energy: -94.083 Base-Backbone interact. energy: -0.480 local terms energy: -82.628675 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -25.359 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: 125 Temperature: 1.092857 Total energy: -259.348350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.348350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.570599 (E_RNA) where: Base-Base interactions energy: -189.680 where: short stacking energy: -66.236 Base-Backbone interact. energy: -0.256 local terms energy: -69.634227 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -233.353893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.353893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.432487 (E_RNA) where: Base-Base interactions energy: -168.355 where: short stacking energy: -55.720 Base-Backbone interact. energy: -0.312 local terms energy: -64.766309 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -217.359685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.359685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.927662 (E_RNA) where: Base-Base interactions energy: -150.983 where: short stacking energy: -58.868 Base-Backbone interact. energy: 1.212 local terms energy: -73.156488 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 5.568 (S_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: 125 Temperature: 1.285714 Total energy: -181.656778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.656778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.167492 (E_RNA) where: Base-Base interactions energy: -129.193 where: short stacking energy: -40.112 Base-Backbone interact. energy: -0.334 local terms energy: -53.640230 where: bonds (distance) C4'-P energy: -9.789 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 1.511 (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: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -176.403899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.403899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.810067 (E_RNA) where: Base-Base interactions energy: -135.730 where: short stacking energy: -52.124 Base-Backbone interact. energy: -0.329 local terms energy: -49.750666 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -3.107 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -329.956132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.956132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.244602 (E_RNA) where: Base-Base interactions energy: -228.059 where: short stacking energy: -85.304 Base-Backbone interact. energy: -0.821 local terms energy: -101.365029 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -314.704825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.704825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.750193 (E_RNA) where: Base-Base interactions energy: -235.644 where: short stacking energy: -86.083 Base-Backbone interact. energy: -0.426 local terms energy: -78.680416 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -304.044964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.044964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.076869 (E_RNA) where: Base-Base interactions energy: -211.336 where: short stacking energy: -86.487 Base-Backbone interact. energy: -0.078 local terms energy: -92.663152 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -265.026652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.026652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.067920 (E_RNA) where: Base-Base interactions energy: -195.475 where: short stacking energy: -65.023 Base-Backbone interact. energy: 1.974 local terms energy: -71.566900 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -13.886 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -237.123962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.123962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.665719 (E_RNA) where: Base-Base interactions energy: -166.813 where: short stacking energy: -66.383 Base-Backbone interact. energy: -0.705 local terms energy: -77.147415 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -232.560691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.560691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.159085 (E_RNA) where: Base-Base interactions energy: -171.098 where: short stacking energy: -57.938 Base-Backbone interact. energy: -1.206 local terms energy: -60.855382 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -194.135741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.135741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.888614 (E_RNA) where: Base-Base interactions energy: -124.231 where: short stacking energy: -49.977 Base-Backbone interact. energy: -1.175 local terms energy: -72.482461 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -180.152229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.152229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.811253 (E_RNA) where: Base-Base interactions energy: -124.475 where: short stacking energy: -51.595 Base-Backbone interact. energy: -1.045 local terms energy: -62.291331 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 7.659 (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: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -340.462470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.462470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.777457 (E_RNA) where: Base-Base interactions energy: -245.931 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.968 local terms energy: -93.878852 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -306.530634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.530634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.754889 (E_RNA) where: Base-Base interactions energy: -213.979 where: short stacking energy: -84.769 Base-Backbone interact. energy: -0.371 local terms energy: -92.404895 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -295.653327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.653327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.963556 (E_RNA) where: Base-Base interactions energy: -208.397 where: short stacking energy: -86.937 Base-Backbone interact. energy: -0.410 local terms energy: -87.157240 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -22.787 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: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -287.422906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.422906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.762874 (E_RNA) where: Base-Base interactions energy: -202.244 where: short stacking energy: -77.635 Base-Backbone interact. energy: 1.291 local terms energy: -86.810319 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -227.031456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.031456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.200238 (E_RNA) where: Base-Base interactions energy: -157.209 where: short stacking energy: -55.645 Base-Backbone interact. energy: -0.267 local terms energy: -75.723859 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -238.590953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.590953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.620984 (E_RNA) where: Base-Base interactions energy: -172.344 where: short stacking energy: -57.713 Base-Backbone interact. energy: -0.591 local terms energy: -65.686094 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -186.644554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.644554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.585963 (E_RNA) where: Base-Base interactions energy: -136.594 where: short stacking energy: -49.107 Base-Backbone interact. energy: -0.924 local terms energy: -54.067603 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -1.659 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 4.941 (S_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: 127 Temperature: 1.350000 Total energy: -178.469813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.469813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.294235 (E_RNA) where: Base-Base interactions energy: -122.039 where: short stacking energy: -43.346 Base-Backbone interact. energy: -1.180 local terms energy: -61.075755 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -342.500666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.500666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.684424 (E_RNA) where: Base-Base interactions energy: -249.189 where: short stacking energy: -99.779 Base-Backbone interact. energy: -0.073 local terms energy: -93.422679 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -308.394351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.394351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.487960 (E_RNA) where: Base-Base interactions energy: -214.821 where: short stacking energy: -85.060 Base-Backbone interact. energy: 0.348 local terms energy: -94.015313 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -300.636823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.636823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.638425 (E_RNA) where: Base-Base interactions energy: -216.364 where: short stacking energy: -70.794 Base-Backbone interact. energy: -1.033 local terms energy: -83.241433 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -272.333185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.333185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.333185 (E_RNA) where: Base-Base interactions energy: -193.730 where: short stacking energy: -68.601 Base-Backbone interact. energy: 3.030 local terms energy: -81.632748 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -250.130345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.130345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.169454 (E_RNA) where: Base-Base interactions energy: -176.697 where: short stacking energy: -66.157 Base-Backbone interact. energy: -0.487 local terms energy: -72.985409 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -259.720156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.720156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.178558 (E_RNA) where: Base-Base interactions energy: -179.368 where: short stacking energy: -67.437 Base-Backbone interact. energy: 0.516 local terms energy: -81.326692 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -15.732 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -194.873803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.873803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.423266 (E_RNA) where: Base-Base interactions energy: -140.343 where: short stacking energy: -52.149 Base-Backbone interact. energy: -0.515 local terms energy: -57.565452 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -3.280 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -188.855567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.855567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.685328 (E_RNA) where: Base-Base interactions energy: -141.286 where: short stacking energy: -51.770 Base-Backbone interact. energy: -0.216 local terms energy: -59.184040 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -7.740 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -9.262 Dist. restrs. and SS energy: 11.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -327.461766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.461766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.773388 (E_RNA) where: Base-Base interactions energy: -233.064 where: short stacking energy: -86.680 Base-Backbone interact. energy: -0.954 local terms energy: -93.755692 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -310.988066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.988066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.990613 (E_RNA) where: Base-Base interactions energy: -218.707 where: short stacking energy: -78.935 Base-Backbone interact. energy: -0.480 local terms energy: -91.803579 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -17.133 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -304.450601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.450601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.495592 (E_RNA) where: Base-Base interactions energy: -216.508 where: short stacking energy: -85.583 Base-Backbone interact. energy: 0.153 local terms energy: -88.139960 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -20.110 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: 129 Temperature: 1.092857 Total energy: -254.030609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.030609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.115045 (E_RNA) where: Base-Base interactions energy: -180.214 where: short stacking energy: -62.310 Base-Backbone interact. energy: -0.706 local terms energy: -73.194655 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -12.628 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: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -266.497691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.497691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.574152 (E_RNA) where: Base-Base interactions energy: -199.683 where: short stacking energy: -71.049 Base-Backbone interact. energy: 0.025 local terms energy: -66.916141 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -10.706 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -258.162150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.162150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.543094 (E_RNA) where: Base-Base interactions energy: -181.358 where: short stacking energy: -65.644 Base-Backbone interact. energy: -0.430 local terms energy: -76.754870 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -17.800 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: 4 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -223.998290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.998290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.395275 (E_RNA) where: Base-Base interactions energy: -153.877 where: short stacking energy: -54.890 Base-Backbone interact. energy: 0.075 local terms energy: -70.593006 where: bonds (distance) C4'-P energy: -9.837 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -188.945603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.945603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.926947 (E_RNA) where: Base-Base interactions energy: -127.591 where: short stacking energy: -55.541 Base-Backbone interact. energy: 1.324 local terms energy: -67.659362 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -339.074636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.074636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.377080 (E_RNA) where: Base-Base interactions energy: -240.891 where: short stacking energy: -94.029 Base-Backbone interact. energy: -0.037 local terms energy: -98.448568 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -318.454795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.454795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.492801 (E_RNA) where: Base-Base interactions energy: -230.446 where: short stacking energy: -88.624 Base-Backbone interact. energy: 2.184 local terms energy: -90.231371 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -17.612 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: 1 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -311.105315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.105315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.269088 (E_RNA) where: Base-Base interactions energy: -225.837 where: short stacking energy: -88.865 Base-Backbone interact. energy: 3.306 local terms energy: -88.738436 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -20.970 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: 3 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -243.163811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.163811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.299233 (E_RNA) where: Base-Base interactions energy: -181.948 where: short stacking energy: -66.834 Base-Backbone interact. energy: 1.767 local terms energy: -63.118552 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -7.727 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -283.531633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.531633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.637985 (E_RNA) where: Base-Base interactions energy: -197.487 where: short stacking energy: -68.117 Base-Backbone interact. energy: 0.563 local terms energy: -86.713922 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -19.159 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -247.202879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.202879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.129708 (E_RNA) where: Base-Base interactions energy: -168.450 where: short stacking energy: -58.343 Base-Backbone interact. energy: -0.279 local terms energy: -79.401501 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -13.728 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: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -197.684908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.684908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.593698 (E_RNA) where: Base-Base interactions energy: -143.117 where: short stacking energy: -55.924 Base-Backbone interact. energy: 1.991 local terms energy: -66.467859 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -10.894 Dist. restrs. and SS energy: 9.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -198.857382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.857382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.342957 (E_RNA) where: Base-Base interactions energy: -139.816 where: short stacking energy: -51.424 Base-Backbone interact. energy: -0.814 local terms energy: -63.713518 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -341.287864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.287864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.455923 (E_RNA) where: Base-Base interactions energy: -243.241 where: short stacking energy: -94.366 Base-Backbone interact. energy: -1.195 local terms energy: -97.019946 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -22.940 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: 131 Temperature: 0.964286 Total energy: -303.696992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.696992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.884981 (E_RNA) where: Base-Base interactions energy: -211.090 where: short stacking energy: -85.456 Base-Backbone interact. energy: -0.142 local terms energy: -92.652785 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -21.154 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: 8 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -307.227872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.227872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.352668 (E_RNA) where: Base-Base interactions energy: -216.864 where: short stacking energy: -81.013 Base-Backbone interact. energy: -0.623 local terms energy: -89.866297 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -285.004401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.004401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.114304 (E_RNA) where: Base-Base interactions energy: -200.794 where: short stacking energy: -79.277 Base-Backbone interact. energy: -0.191 local terms energy: -84.130130 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -13.817 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: 3 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -242.582731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.582731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.810041 (E_RNA) where: Base-Base interactions energy: -176.644 where: short stacking energy: -59.658 Base-Backbone interact. energy: -1.263 local terms energy: -64.903612 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -5.877 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: 2 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -260.900864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.900864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.616758 (E_RNA) where: Base-Base interactions energy: -171.428 where: short stacking energy: -68.164 Base-Backbone interact. energy: -0.735 local terms energy: -89.453546 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -199.816521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.816521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.465874 (E_RNA) where: Base-Base interactions energy: -145.658 where: short stacking energy: -56.491 Base-Backbone interact. energy: -0.852 local terms energy: -59.955231 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -9.282 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -11.596 Dist. restrs. and SS energy: 6.649 (S_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: 131 Temperature: 1.350000 Total energy: -224.159354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.159354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.462788 (E_RNA) where: Base-Base interactions energy: -158.527 where: short stacking energy: -61.144 Base-Backbone interact. energy: -0.245 local terms energy: -68.690834 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 3.303 (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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -330.432343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.432343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.603256 (E_RNA) where: Base-Base interactions energy: -233.959 where: short stacking energy: -87.073 Base-Backbone interact. energy: -0.050 local terms energy: -96.594552 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -23.829 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: 132 Temperature: 0.964286 Total energy: -308.422812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.422812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.678291 (E_RNA) where: Base-Base interactions energy: -216.296 where: short stacking energy: -93.434 Base-Backbone interact. energy: -0.221 local terms energy: -92.161115 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -20.295 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: 132 Temperature: 1.028571 Total energy: -284.528999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.528999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.931611 (E_RNA) where: Base-Base interactions energy: -207.491 where: short stacking energy: -75.813 Base-Backbone interact. energy: 1.191 local terms energy: -78.632030 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -19.280 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -300.634069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.634069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.715595 (E_RNA) where: Base-Base interactions energy: -210.738 where: short stacking energy: -80.498 Base-Backbone interact. energy: -0.499 local terms energy: -89.478733 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -19.477 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: 3 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -238.434795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.434795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.723480 (E_RNA) where: Base-Base interactions energy: -162.209 where: short stacking energy: -56.981 Base-Backbone interact. energy: -0.487 local terms energy: -76.027429 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -9.084 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -250.365560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.365560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.027887 (E_RNA) where: Base-Base interactions energy: -171.543 where: short stacking energy: -64.683 Base-Backbone interact. energy: -0.727 local terms energy: -78.758479 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -14.699 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -191.459303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.459303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.160611 (E_RNA) where: Base-Base interactions energy: -139.110 where: short stacking energy: -55.626 Base-Backbone interact. energy: 0.057 local terms energy: -62.107419 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 9.701 (S_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: 132 Temperature: 1.350000 Total energy: -227.191987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.191987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.090539 (E_RNA) where: Base-Base interactions energy: -173.012 where: short stacking energy: -57.743 Base-Backbone interact. energy: 0.090 local terms energy: -55.168721 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 0.899 (S_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: -334.440194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.440194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.446080 (E_RNA) where: Base-Base interactions energy: -235.498 where: short stacking energy: -98.433 Base-Backbone interact. energy: -1.778 local terms energy: -97.170337 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -21.010 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: 6 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -290.453533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.453533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.576325 (E_RNA) where: Base-Base interactions energy: -211.585 where: short stacking energy: -82.392 Base-Backbone interact. energy: -0.119 local terms energy: -78.872157 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -289.725499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.725499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.977087 (E_RNA) where: Base-Base interactions energy: -203.603 where: short stacking energy: -78.151 Base-Backbone interact. energy: 2.579 local terms energy: -88.952790 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -318.021969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.021969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.021969 (E_RNA) where: Base-Base interactions energy: -227.183 where: short stacking energy: -83.635 Base-Backbone interact. energy: -0.241 local terms energy: -90.597892 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -22.126 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: 3 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -230.864596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.864596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.030430 (E_RNA) where: Base-Base interactions energy: -172.486 where: short stacking energy: -60.081 Base-Backbone interact. energy: -0.933 local terms energy: -57.611869 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -245.146178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.146178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.831012 (E_RNA) where: Base-Base interactions energy: -169.679 where: short stacking energy: -64.902 Base-Backbone interact. energy: -0.644 local terms energy: -75.507976 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -14.802 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: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -174.000380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.000380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.537449 (E_RNA) where: Base-Base interactions energy: -124.009 where: short stacking energy: -45.872 Base-Backbone interact. energy: 2.150 local terms energy: -64.678735 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 12.537 (S_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: 133 Temperature: 1.350000 Total energy: -211.348756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.348756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.681677 (E_RNA) where: Base-Base interactions energy: -156.688 where: short stacking energy: -56.734 Base-Backbone interact. energy: 1.297 local terms energy: -60.290603 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -331.032824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.032824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.037167 (E_RNA) where: Base-Base interactions energy: -233.028 where: short stacking energy: -99.407 Base-Backbone interact. energy: -1.018 local terms energy: -96.991644 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -23.814 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: 6 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -277.727422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.727422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.778433 (E_RNA) where: Base-Base interactions energy: -201.017 where: short stacking energy: -74.039 Base-Backbone interact. energy: -0.114 local terms energy: -76.646778 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -320.403484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.403484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.456210 (E_RNA) where: Base-Base interactions energy: -227.495 where: short stacking energy: -92.438 Base-Backbone interact. energy: -0.437 local terms energy: -92.523970 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -22.192 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: 134 Temperature: 1.092857 Total energy: -298.919013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.919013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.105431 (E_RNA) where: Base-Base interactions energy: -210.724 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.059 local terms energy: -88.321623 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -22.031 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: 134 Temperature: 1.157143 Total energy: -247.822546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.822546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.067863 (E_RNA) where: Base-Base interactions energy: -168.622 where: short stacking energy: -63.068 Base-Backbone interact. energy: -0.456 local terms energy: -78.989709 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -11.785 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -242.269731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.269731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.751716 (E_RNA) where: Base-Base interactions energy: -173.931 where: short stacking energy: -61.454 Base-Backbone interact. energy: -0.247 local terms energy: -68.573577 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -13.547 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: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -236.262861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.262861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.880699 (E_RNA) where: Base-Base interactions energy: -164.771 where: short stacking energy: -60.796 Base-Backbone interact. energy: 2.913 local terms energy: -75.022551 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -177.754056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.754056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.673174 (E_RNA) where: Base-Base interactions energy: -125.293 where: short stacking energy: -55.310 Base-Backbone interact. energy: 0.086 local terms energy: -66.466264 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -2.740 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 13.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -327.655339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.655339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.896277 (E_RNA) where: Base-Base interactions energy: -226.041 where: short stacking energy: -93.938 Base-Backbone interact. energy: -0.417 local terms energy: -101.438271 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -24.981 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: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -315.023628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.023628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.166532 (E_RNA) where: Base-Base interactions energy: -224.018 where: short stacking energy: -84.971 Base-Backbone interact. energy: -0.767 local terms energy: -90.381058 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -18.268 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: 6 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -277.629318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.629318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.734099 (E_RNA) where: Base-Base interactions energy: -201.521 where: short stacking energy: -73.769 Base-Backbone interact. energy: -0.384 local terms energy: -75.829091 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -13.328 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: 135 Temperature: 1.092857 Total energy: -295.897373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.897373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.897373 (E_RNA) where: Base-Base interactions energy: -206.268 where: short stacking energy: -82.652 Base-Backbone interact. energy: -0.286 local terms energy: -89.343441 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -243.293183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.293183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.515513 (E_RNA) where: Base-Base interactions energy: -175.025 where: short stacking energy: -65.080 Base-Backbone interact. energy: -0.383 local terms energy: -68.107581 where: bonds (distance) C4'-P energy: -7.272 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -9.226 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: 4 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -239.982684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.982684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.631278 (E_RNA) where: Base-Base interactions energy: -167.874 where: short stacking energy: -73.427 Base-Backbone interact. energy: 0.594 local terms energy: -74.350688 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -15.740 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -248.273303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.273303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.529706 (E_RNA) where: Base-Base interactions energy: -178.531 where: short stacking energy: -67.488 Base-Backbone interact. energy: -0.780 local terms energy: -69.218973 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -13.963 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: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -195.849918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.849918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.526603 (E_RNA) where: Base-Base interactions energy: -141.904 where: short stacking energy: -61.720 Base-Backbone interact. energy: -0.521 local terms energy: -60.100981 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -7.669 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 6.677 (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: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -341.254293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.254293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.271766 (E_RNA) where: Base-Base interactions energy: -243.058 where: short stacking energy: -93.997 Base-Backbone interact. energy: 0.258 local terms energy: -98.471403 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -22.846 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: 8 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -322.630740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.630740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.754981 (E_RNA) where: Base-Base interactions energy: -247.912 where: short stacking energy: -95.973 Base-Backbone interact. energy: -0.604 local terms energy: -74.239581 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -21.894 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: 1 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -294.336543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.336543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.379014 (E_RNA) where: Base-Base interactions energy: -207.028 where: short stacking energy: -82.128 Base-Backbone interact. energy: -0.122 local terms energy: -87.229260 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -18.945 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: 6 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -282.823995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.823995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.828835 (E_RNA) where: Base-Base interactions energy: -198.166 where: short stacking energy: -70.487 Base-Backbone interact. energy: 2.973 local terms energy: -87.636142 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -16.514 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: 4 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -236.790745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.790745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.410661 (E_RNA) where: Base-Base interactions energy: -162.331 where: short stacking energy: -65.313 Base-Backbone interact. energy: -0.613 local terms energy: -74.466819 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -224.198868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.198868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.609150 (E_RNA) where: Base-Base interactions energy: -161.286 where: short stacking energy: -58.997 Base-Backbone interact. energy: 2.046 local terms energy: -65.369137 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -192.614863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.614863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.618739 (E_RNA) where: Base-Base interactions energy: -128.801 where: short stacking energy: -52.809 Base-Backbone interact. energy: -0.297 local terms energy: -71.520801 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -234.993442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.993442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.039612 (E_RNA) where: Base-Base interactions energy: -163.159 where: short stacking energy: -60.798 Base-Backbone interact. energy: -1.017 local terms energy: -70.863581 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -15.377 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -332.415699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.415699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.461710 (E_RNA) where: Base-Base interactions energy: -238.720 where: short stacking energy: -95.815 Base-Backbone interact. energy: -0.068 local terms energy: -93.673469 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -335.650705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.650705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.737156 (E_RNA) where: Base-Base interactions energy: -244.752 where: short stacking energy: -93.818 Base-Backbone interact. energy: -0.907 local terms energy: -90.078312 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -21.955 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: 137 Temperature: 1.028571 Total energy: -301.007315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.007315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.129343 (E_RNA) where: Base-Base interactions energy: -204.209 where: short stacking energy: -82.187 Base-Backbone interact. energy: -0.240 local terms energy: -96.680395 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -278.803845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.803845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.902159 (E_RNA) where: Base-Base interactions energy: -200.041 where: short stacking energy: -73.856 Base-Backbone interact. energy: -0.351 local terms energy: -78.509543 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -254.667190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.667190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.521412 (E_RNA) where: Base-Base interactions energy: -169.723 where: short stacking energy: -65.739 Base-Backbone interact. energy: -1.823 local terms energy: -83.975133 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -234.905597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.905597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.253263 (E_RNA) where: Base-Base interactions energy: -167.550 where: short stacking energy: -61.495 Base-Backbone interact. energy: 1.937 local terms energy: -69.639817 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -196.198963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.198963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.300579 (E_RNA) where: Base-Base interactions energy: -139.655 where: short stacking energy: -60.446 Base-Backbone interact. energy: -0.191 local terms energy: -62.454098 where: bonds (distance) C4'-P energy: -9.105 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -10.721 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -237.142713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.142713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346731 (E_RNA) where: Base-Base interactions energy: -164.758 where: short stacking energy: -68.453 Base-Backbone interact. energy: -0.246 local terms energy: -72.342156 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -15.435 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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -334.634242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.634242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.634242 (E_RNA) where: Base-Base interactions energy: -242.450 where: short stacking energy: -99.889 Base-Backbone interact. energy: -0.566 local terms energy: -91.618174 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -328.323675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.323675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.354684 (E_RNA) where: Base-Base interactions energy: -241.868 where: short stacking energy: -97.052 Base-Backbone interact. energy: -0.682 local terms energy: -85.805108 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -23.395 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: 138 Temperature: 1.028571 Total energy: -289.755577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.755577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.762516 (E_RNA) where: Base-Base interactions energy: -194.887 where: short stacking energy: -73.087 Base-Backbone interact. energy: 0.745 local terms energy: -95.620499 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -23.309 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: 6 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -284.817830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.817830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.908542 (E_RNA) where: Base-Base interactions energy: -205.837 where: short stacking energy: -74.189 Base-Backbone interact. energy: -0.767 local terms energy: -78.304883 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -14.979 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: 4 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -268.843060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.843060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.240655 (E_RNA) where: Base-Base interactions energy: -191.659 where: short stacking energy: -71.219 Base-Backbone interact. energy: -0.335 local terms energy: -79.245981 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -15.828 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -255.322154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.322154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.599259 (E_RNA) where: Base-Base interactions energy: -185.409 where: short stacking energy: -66.416 Base-Backbone interact. energy: -0.640 local terms energy: -69.550539 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -12.779 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: 2 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -252.834824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.834824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.049299 (E_RNA) where: Base-Base interactions energy: -174.358 where: short stacking energy: -71.755 Base-Backbone interact. energy: -0.309 local terms energy: -78.382200 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -17.146 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: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -200.019748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.019748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.879977 (E_RNA) where: Base-Base interactions energy: -142.006 where: short stacking energy: -62.415 Base-Backbone interact. energy: -0.031 local terms energy: -63.843493 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: 5.860 (S_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: 139 Temperature: 0.900000 Total energy: -344.460862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.460862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.529273 (E_RNA) where: Base-Base interactions energy: -244.513 where: short stacking energy: -101.435 Base-Backbone interact. energy: -0.499 local terms energy: -99.517348 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -24.491 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: 8 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -327.647968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.647968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.667544 (E_RNA) where: Base-Base interactions energy: -240.154 where: short stacking energy: -98.649 Base-Backbone interact. energy: -0.985 local terms energy: -86.528566 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -22.090 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: 1 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -298.588614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.588614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.688291 (E_RNA) where: Base-Base interactions energy: -209.656 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.237 local terms energy: -88.795774 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -263.386693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.386693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.574869 (E_RNA) where: Base-Base interactions energy: -183.063 where: short stacking energy: -75.527 Base-Backbone interact. energy: -0.807 local terms energy: -82.704277 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 3.188 (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: 6 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -267.811832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.811832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.028123 (E_RNA) where: Base-Base interactions energy: -187.152 where: short stacking energy: -65.688 Base-Backbone interact. energy: -0.250 local terms energy: -80.625800 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -247.152626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.152626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219029 (E_RNA) where: Base-Base interactions energy: -179.675 where: short stacking energy: -59.655 Base-Backbone interact. energy: 0.170 local terms energy: -67.713952 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -15.288 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: 3 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -215.803281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.803281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.942491 (E_RNA) where: Base-Base interactions energy: -157.596 where: short stacking energy: -52.990 Base-Backbone interact. energy: -0.018 local terms energy: -62.328752 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -5.286 Dist. restrs. and SS energy: 4.139 (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: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -206.093261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.093261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.698809 (E_RNA) where: Base-Base interactions energy: -143.530 where: short stacking energy: -64.284 Base-Backbone interact. energy: -0.046 local terms energy: -68.123497 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -335.076609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.076609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.162517 (E_RNA) where: Base-Base interactions energy: -237.939 where: short stacking energy: -94.265 Base-Backbone interact. energy: -0.372 local terms energy: -96.851549 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -22.236 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: 5 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -338.747920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.747920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.747920 (E_RNA) where: Base-Base interactions energy: -250.693 where: short stacking energy: -95.806 Base-Backbone interact. energy: -0.041 local terms energy: -88.013627 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -291.863296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.863296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.127274 (E_RNA) where: Base-Base interactions energy: -202.115 where: short stacking energy: -72.610 Base-Backbone interact. energy: 0.527 local terms energy: -90.539592 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -17.659 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: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -275.486712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.486712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.145258 (E_RNA) where: Base-Base interactions energy: -194.877 where: short stacking energy: -72.887 Base-Backbone interact. energy: -0.613 local terms energy: -81.654868 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -12.266 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -262.876242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.876242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.032696 (E_RNA) where: Base-Base interactions energy: -177.192 where: short stacking energy: -69.569 Base-Backbone interact. energy: -0.333 local terms energy: -85.507676 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -13.603 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: 140 Temperature: 1.221429 Total energy: -243.824549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.824549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.969955 (E_RNA) where: Base-Base interactions energy: -186.818 where: short stacking energy: -59.476 Base-Backbone interact. energy: 0.916 local terms energy: -58.067309 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -10.631 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: 7 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -219.085016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.085016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.337241 (E_RNA) where: Base-Base interactions energy: -162.684 where: short stacking energy: -62.597 Base-Backbone interact. energy: 0.167 local terms energy: -61.820426 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -11.568 Dist. restrs. and SS energy: 5.252 (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: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -211.255114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.255114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.405140 (E_RNA) where: Base-Base interactions energy: -165.428 where: short stacking energy: -59.231 Base-Backbone interact. energy: -0.129 local terms energy: -45.848234 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -7.341 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -7.738 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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -322.020075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.020075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.025085 (E_RNA) where: Base-Base interactions energy: -232.674 where: short stacking energy: -91.314 Base-Backbone interact. energy: -0.609 local terms energy: -88.742678 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -332.830261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.830261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.028177 (E_RNA) where: Base-Base interactions energy: -237.038 where: short stacking energy: -94.428 Base-Backbone interact. energy: -0.423 local terms energy: -95.567600 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -277.482457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.482457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.578271 (E_RNA) where: Base-Base interactions energy: -204.564 where: short stacking energy: -80.790 Base-Backbone interact. energy: -0.033 local terms energy: -72.980792 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -14.251 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: 2 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -270.672436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.672436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.993942 (E_RNA) where: Base-Base interactions energy: -186.513 where: short stacking energy: -68.355 Base-Backbone interact. energy: -1.006 local terms energy: -83.474952 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -15.620 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: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -256.858631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.858631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.151579 (E_RNA) where: Base-Base interactions energy: -191.357 where: short stacking energy: -75.006 Base-Backbone interact. energy: 1.296 local terms energy: -69.091155 where: bonds (distance) C4'-P energy: -5.783 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -12.035 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -261.866650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.866650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.314075 (E_RNA) where: Base-Base interactions energy: -187.678 where: short stacking energy: -68.471 Base-Backbone interact. energy: -0.083 local terms energy: -74.553062 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -12.823 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: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -224.380695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.380695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.841723 (E_RNA) where: Base-Base interactions energy: -164.886 where: short stacking energy: -71.652 Base-Backbone interact. energy: 0.854 local terms energy: -65.810621 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -8.936 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -17.152 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: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -219.475099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.475099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.139942 (E_RNA) where: Base-Base interactions energy: -157.748 where: short stacking energy: -63.521 Base-Backbone interact. energy: 4.325 local terms energy: -69.716470 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -10.987 Dist. restrs. and SS energy: 3.665 (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: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -318.447427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.447427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.447427 (E_RNA) where: Base-Base interactions energy: -227.090 where: short stacking energy: -74.560 Base-Backbone interact. energy: -0.531 local terms energy: -90.826443 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -324.181760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.181760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.395236 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -84.202 Base-Backbone interact. energy: -0.659 local terms energy: -99.945500 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -288.428209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.428209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.690798 (E_RNA) where: Base-Base interactions energy: -200.238 where: short stacking energy: -78.145 Base-Backbone interact. energy: 0.693 local terms energy: -89.145733 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -18.079 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: 2 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -257.165966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.165966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.463597 (E_RNA) where: Base-Base interactions energy: -172.313 where: short stacking energy: -58.598 Base-Backbone interact. energy: -0.562 local terms energy: -84.588634 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -15.275 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -265.272591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.272591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.620808 (E_RNA) where: Base-Base interactions energy: -189.547 where: short stacking energy: -67.739 Base-Backbone interact. energy: -0.197 local terms energy: -77.875931 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -260.554724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.554724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.995552 (E_RNA) where: Base-Base interactions energy: -177.701 where: short stacking energy: -63.366 Base-Backbone interact. energy: 2.827 local terms energy: -86.122078 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -230.103691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.103691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.791235 (E_RNA) where: Base-Base interactions energy: -162.726 where: short stacking energy: -61.184 Base-Backbone interact. energy: -0.069 local terms energy: -70.995593 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -7.965 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: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -216.039370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.039370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.435322 (E_RNA) where: Base-Base interactions energy: -161.630 where: short stacking energy: -62.437 Base-Backbone interact. energy: 0.537 local terms energy: -61.342749 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -4.490 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 6.396 (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: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -317.679474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.679474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.831356 (E_RNA) where: Base-Base interactions energy: -226.825 where: short stacking energy: -96.482 Base-Backbone interact. energy: -0.298 local terms energy: -90.708006 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -19.953 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: 143 Temperature: 0.964286 Total energy: -332.882607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.882607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.987687 (E_RNA) where: Base-Base interactions energy: -236.434 where: short stacking energy: -94.833 Base-Backbone interact. energy: -0.854 local terms energy: -95.700217 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -302.698339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.698339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.722891 (E_RNA) where: Base-Base interactions energy: -213.095 where: short stacking energy: -86.807 Base-Backbone interact. energy: 1.349 local terms energy: -90.977333 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -21.542 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: 2 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -266.383546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.383546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.437547 (E_RNA) where: Base-Base interactions energy: -186.539 where: short stacking energy: -74.449 Base-Backbone interact. energy: 3.702 local terms energy: -83.601238 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -266.501002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.501002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.380194 (E_RNA) where: Base-Base interactions energy: -188.652 where: short stacking energy: -73.225 Base-Backbone interact. energy: -1.163 local terms energy: -77.565358 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -261.570862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.570862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.746034 (E_RNA) where: Base-Base interactions energy: -189.151 where: short stacking energy: -69.971 Base-Backbone interact. energy: 0.634 local terms energy: -73.229438 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -16.336 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: 143 Temperature: 1.285714 Total energy: -239.964564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.964564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.971405 (E_RNA) where: Base-Base interactions energy: -172.224 where: short stacking energy: -61.007 Base-Backbone interact. energy: -0.326 local terms energy: -68.421016 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -207.709846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.709846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.796081 (E_RNA) where: Base-Base interactions energy: -148.364 where: short stacking energy: -52.299 Base-Backbone interact. energy: -1.364 local terms energy: -64.068488 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -9.881 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 6.086 (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: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -333.108889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.108889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.133042 (E_RNA) where: Base-Base interactions energy: -241.351 where: short stacking energy: -96.625 Base-Backbone interact. energy: -0.968 local terms energy: -90.813826 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -323.825983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.825983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.895759 (E_RNA) where: Base-Base interactions energy: -231.885 where: short stacking energy: -85.670 Base-Backbone interact. energy: -1.637 local terms energy: -90.373983 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -19.063 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: 1 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -307.525264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.525264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.735640 (E_RNA) where: Base-Base interactions energy: -226.160 where: short stacking energy: -86.911 Base-Backbone interact. energy: 1.090 local terms energy: -82.665543 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -22.517 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: 2 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -265.222729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.222729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.311048 (E_RNA) where: Base-Base interactions energy: -185.600 where: short stacking energy: -74.835 Base-Backbone interact. energy: 2.226 local terms energy: -81.936974 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -255.152046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.152046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.357960 (E_RNA) where: Base-Base interactions energy: -177.312 where: short stacking energy: -72.637 Base-Backbone interact. energy: 0.364 local terms energy: -78.409338 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -16.165 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: 6 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -275.136293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.136293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.514490 (E_RNA) where: Base-Base interactions energy: -197.092 where: short stacking energy: -73.198 Base-Backbone interact. energy: 2.722 local terms energy: -81.144728 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -14.614 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: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -231.882139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.882139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.870848 (E_RNA) where: Base-Base interactions energy: -172.887 where: short stacking energy: -68.211 Base-Backbone interact. energy: -1.497 local terms energy: -64.486437 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 6.989 (S_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: 144 Temperature: 1.350000 Total energy: -222.054066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.054066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.688502 (E_RNA) where: Base-Base interactions energy: -169.252 where: short stacking energy: -57.929 Base-Backbone interact. energy: 1.892 local terms energy: -56.328381 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -6.756 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -12.042 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -339.723771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.723771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.749514 (E_RNA) where: Base-Base interactions energy: -235.885 where: short stacking energy: -98.089 Base-Backbone interact. energy: -1.097 local terms energy: -102.767275 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -21.495 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: 1 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -314.406445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.406445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.453519 (E_RNA) where: Base-Base interactions energy: -225.212 where: short stacking energy: -84.535 Base-Backbone interact. energy: 0.998 local terms energy: -90.239622 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -305.968835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.968835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.234265 (E_RNA) where: Base-Base interactions energy: -223.611 where: short stacking energy: -85.535 Base-Backbone interact. energy: 0.731 local terms energy: -83.353907 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -260.231259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.231259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.454081 (E_RNA) where: Base-Base interactions energy: -183.632 where: short stacking energy: -71.139 Base-Backbone interact. energy: 1.787 local terms energy: -78.609638 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -251.381798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.381798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.281305 (E_RNA) where: Base-Base interactions energy: -167.362 where: short stacking energy: -65.414 Base-Backbone interact. energy: 1.507 local terms energy: -86.426074 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -254.222543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.222543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.447816 (E_RNA) where: Base-Base interactions energy: -178.416 where: short stacking energy: -70.864 Base-Backbone interact. energy: 0.854 local terms energy: -76.885963 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -14.856 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -224.045729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.045729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.054789 (E_RNA) where: Base-Base interactions energy: -165.364 where: short stacking energy: -70.346 Base-Backbone interact. energy: -0.110 local terms energy: -65.580757 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 7.009 (S_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: 145 Temperature: 1.350000 Total energy: -213.855845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.855845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.213252 (E_RNA) where: Base-Base interactions energy: -157.617 where: short stacking energy: -62.697 Base-Backbone interact. energy: -0.505 local terms energy: -59.091596 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -1.037 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 3.357 (S_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: -337.518740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.518740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.774864 (E_RNA) where: Base-Base interactions energy: -245.415 where: short stacking energy: -98.872 Base-Backbone interact. energy: -0.515 local terms energy: -91.845117 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -22.557 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: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -316.813223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.813223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.953050 (E_RNA) where: Base-Base interactions energy: -224.710 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.107 local terms energy: -92.136437 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -22.261 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: 2 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -265.693869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.693869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.827773 (E_RNA) where: Base-Base interactions energy: -181.161 where: short stacking energy: -72.682 Base-Backbone interact. energy: -0.232 local terms energy: -84.435351 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -16.429 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: 5 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -295.140379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.140379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.216806 (E_RNA) where: Base-Base interactions energy: -217.102 where: short stacking energy: -80.327 Base-Backbone interact. energy: -1.307 local terms energy: -76.807111 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -258.581496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.581496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.768782 (E_RNA) where: Base-Base interactions energy: -195.142 where: short stacking energy: -79.543 Base-Backbone interact. energy: 5.831 local terms energy: -69.458241 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -12.969 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: 4 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -258.119420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.119420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.386661 (E_RNA) where: Base-Base interactions energy: -184.120 where: short stacking energy: -75.030 Base-Backbone interact. energy: 0.329 local terms energy: -74.596364 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -198.004539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.004539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.367211 (E_RNA) where: Base-Base interactions energy: -130.431 where: short stacking energy: -43.597 Base-Backbone interact. energy: 1.914 local terms energy: -70.850824 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -234.954184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.954184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.853238 (E_RNA) where: Base-Base interactions energy: -164.032 where: short stacking energy: -63.913 Base-Backbone interact. energy: 1.150 local terms energy: -80.971893 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 8.899 (S_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: -336.505211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.505211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.512771 (E_RNA) where: Base-Base interactions energy: -235.260 where: short stacking energy: -97.045 Base-Backbone interact. energy: -0.451 local terms energy: -100.802405 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -21.698 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: 2 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -266.109311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.109311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.866673 (E_RNA) where: Base-Base interactions energy: -179.058 where: short stacking energy: -70.606 Base-Backbone interact. energy: -0.778 local terms energy: -87.030785 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -14.365 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -306.033854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.033854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.458152 (E_RNA) where: Base-Base interactions energy: -211.363 where: short stacking energy: -81.508 Base-Backbone interact. energy: -0.704 local terms energy: -94.391755 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -304.193665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.193665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.425284 (E_RNA) where: Base-Base interactions energy: -217.982 where: short stacking energy: -74.609 Base-Backbone interact. energy: -0.353 local terms energy: -86.090953 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -268.327768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.327768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.435607 (E_RNA) where: Base-Base interactions energy: -195.391 where: short stacking energy: -62.584 Base-Backbone interact. energy: -0.170 local terms energy: -72.874705 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -256.421978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.421978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.978758 (E_RNA) where: Base-Base interactions energy: -178.893 where: short stacking energy: -75.022 Base-Backbone interact. energy: -0.716 local terms energy: -77.370125 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -221.630159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.630159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.766730 (E_RNA) where: Base-Base interactions energy: -150.667 where: short stacking energy: -58.068 Base-Backbone interact. energy: -0.214 local terms energy: -71.885716 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -9.822 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: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -236.860534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.860534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.381934 (E_RNA) where: Base-Base interactions energy: -170.550 where: short stacking energy: -72.207 Base-Backbone interact. energy: 1.320 local terms energy: -75.151600 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 7.521 (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: 148 Temperature: 0.900000 Total energy: -326.200841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.200841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.204853 (E_RNA) where: Base-Base interactions energy: -231.121 where: short stacking energy: -94.758 Base-Backbone interact. energy: -0.218 local terms energy: -94.865444 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -276.795446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.795446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.974710 (E_RNA) where: Base-Base interactions energy: -187.542 where: short stacking energy: -68.816 Base-Backbone interact. energy: -1.288 local terms energy: -88.145355 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -291.162434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.162434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.224769 (E_RNA) where: Base-Base interactions energy: -198.725 where: short stacking energy: -82.263 Base-Backbone interact. energy: -0.424 local terms energy: -92.075933 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -19.413 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: 5 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -310.585447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.585447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.721982 (E_RNA) where: Base-Base interactions energy: -218.492 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.923 local terms energy: -91.307046 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -265.719200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.719200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.938009 (E_RNA) where: Base-Base interactions energy: -191.133 where: short stacking energy: -75.845 Base-Backbone interact. energy: 3.275 local terms energy: -78.079525 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -251.027555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.027555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.394926 (E_RNA) where: Base-Base interactions energy: -177.232 where: short stacking energy: -69.630 Base-Backbone interact. energy: -0.119 local terms energy: -74.043908 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -217.489398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.489398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.538054 (E_RNA) where: Base-Base interactions energy: -159.996 where: short stacking energy: -60.966 Base-Backbone interact. energy: -0.221 local terms energy: -65.321307 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 8.049 (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: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -211.474903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.474903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.232431 (E_RNA) where: Base-Base interactions energy: -138.749 where: short stacking energy: -65.225 Base-Backbone interact. energy: 0.437 local terms energy: -77.920393 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 4.758 (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: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -328.948276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.948276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.012704 (E_RNA) where: Base-Base interactions energy: -241.325 where: short stacking energy: -92.086 Base-Backbone interact. energy: -0.886 local terms energy: -86.801978 where: bonds (distance) C4'-P energy: -10.245 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -296.289616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.289616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.455790 (E_RNA) where: Base-Base interactions energy: -208.833 where: short stacking energy: -89.764 Base-Backbone interact. energy: -0.227 local terms energy: -87.396136 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -277.403607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.403607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.641947 (E_RNA) where: Base-Base interactions energy: -196.301 where: short stacking energy: -69.689 Base-Backbone interact. energy: -0.797 local terms energy: -80.544337 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -15.220 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: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -306.132457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.132457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.146036 (E_RNA) where: Base-Base interactions energy: -224.983 where: short stacking energy: -84.249 Base-Backbone interact. energy: -0.429 local terms energy: -80.733797 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -17.675 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: 6 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -279.167863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.167863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.496311 (E_RNA) where: Base-Base interactions energy: -196.920 where: short stacking energy: -80.244 Base-Backbone interact. energy: 0.551 local terms energy: -83.126511 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -219.551756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.551756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.602975 (E_RNA) where: Base-Base interactions energy: -143.240 where: short stacking energy: -51.819 Base-Backbone interact. energy: 1.030 local terms energy: -81.392596 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 4.051 (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: 149 Temperature: 1.285714 Total energy: -233.015471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.015471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.053190 (E_RNA) where: Base-Base interactions energy: -164.925 where: short stacking energy: -60.181 Base-Backbone interact. energy: -0.870 local terms energy: -67.258727 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -17.269 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: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -193.650839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.650839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.722525 (E_RNA) where: Base-Base interactions energy: -126.278 where: short stacking energy: -55.280 Base-Backbone interact. energy: 0.538 local terms energy: -71.983180 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -343.164703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.164703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.250577 (E_RNA) where: Base-Base interactions energy: -249.151 where: short stacking energy: -99.872 Base-Backbone interact. energy: -0.975 local terms energy: -93.124758 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -21.126 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: 150 Temperature: 0.964286 Total energy: -297.143899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.143899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.207745 (E_RNA) where: Base-Base interactions energy: -203.020 where: short stacking energy: -80.982 Base-Backbone interact. energy: -1.300 local terms energy: -92.888310 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -17.895 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: 5 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -290.512386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.512386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.730998 (E_RNA) where: Base-Base interactions energy: -210.284 where: short stacking energy: -81.304 Base-Backbone interact. energy: -0.982 local terms energy: -79.464787 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -14.945 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: 2 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -265.519131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.519131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.808281 (E_RNA) where: Base-Base interactions energy: -190.965 where: short stacking energy: -67.412 Base-Backbone interact. energy: -0.352 local terms energy: -74.491179 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -12.274 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: 6 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -260.257550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.257550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.283697 (E_RNA) where: Base-Base interactions energy: -185.067 where: short stacking energy: -66.476 Base-Backbone interact. energy: -1.401 local terms energy: -73.816387 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -206.728121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.728121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.201872 (E_RNA) where: Base-Base interactions energy: -144.845 where: short stacking energy: -54.610 Base-Backbone interact. energy: -0.233 local terms energy: -71.123723 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 9.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -246.685390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.685390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.727495 (E_RNA) where: Base-Base interactions energy: -165.565 where: short stacking energy: -60.885 Base-Backbone interact. energy: -1.040 local terms energy: -80.122038 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -13.180 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -184.827040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.827040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.442751 (E_RNA) where: Base-Base interactions energy: -115.021 where: short stacking energy: -50.710 Base-Backbone interact. energy: -0.820 local terms energy: -72.601166 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 3.616 (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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -341.572255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.572255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.744683 (E_RNA) where: Base-Base interactions energy: -246.709 where: short stacking energy: -94.898 Base-Backbone interact. energy: 0.164 local terms energy: -95.199797 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -305.060008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.060008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.078731 (E_RNA) where: Base-Base interactions energy: -210.929 where: short stacking energy: -85.218 Base-Backbone interact. energy: -0.381 local terms energy: -93.768741 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -22.057 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: 151 Temperature: 1.028571 Total energy: -315.786717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.786717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.837085 (E_RNA) where: Base-Base interactions energy: -226.698 where: short stacking energy: -93.327 Base-Backbone interact. energy: -1.677 local terms energy: -87.462004 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -264.942972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.942972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.983070 (E_RNA) where: Base-Base interactions energy: -184.205 where: short stacking energy: -71.430 Base-Backbone interact. energy: 0.782 local terms energy: -81.560166 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -13.222 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: 151 Temperature: 1.157143 Total energy: -270.838941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.838941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.838941 (E_RNA) where: Base-Base interactions energy: -197.723 where: short stacking energy: -71.737 Base-Backbone interact. energy: 0.279 local terms energy: -73.394363 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -248.253315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.253315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.291502 (E_RNA) where: Base-Base interactions energy: -169.761 where: short stacking energy: -59.593 Base-Backbone interact. energy: -0.005 local terms energy: -78.525185 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -12.604 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -217.504153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.504153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.007844 (E_RNA) where: Base-Base interactions energy: -161.691 where: short stacking energy: -62.834 Base-Backbone interact. energy: -0.372 local terms energy: -64.944983 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -205.190305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.190305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.586350 (E_RNA) where: Base-Base interactions energy: -137.177 where: short stacking energy: -58.657 Base-Backbone interact. energy: -0.806 local terms energy: -70.602964 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -9.805 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: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -338.672385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.672385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.916467 (E_RNA) where: Base-Base interactions energy: -240.542 where: short stacking energy: -98.635 Base-Backbone interact. energy: -0.151 local terms energy: -98.222789 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -288.652476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.652476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.793685 (E_RNA) where: Base-Base interactions energy: -208.823 where: short stacking energy: -83.509 Base-Backbone interact. energy: -0.698 local terms energy: -79.273176 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -15.999 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: 5 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -317.148963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.148963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.342748 (E_RNA) where: Base-Base interactions energy: -234.667 where: short stacking energy: -95.338 Base-Backbone interact. energy: -2.349 local terms energy: -80.326762 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -20.088 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: 152 Temperature: 1.092857 Total energy: -252.445269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.445269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.461157 (E_RNA) where: Base-Base interactions energy: -181.395 where: short stacking energy: -64.991 Base-Backbone interact. energy: 5.289 local terms energy: -76.355090 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -247.324896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.324896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.641686 (E_RNA) where: Base-Base interactions energy: -172.016 where: short stacking energy: -73.110 Base-Backbone interact. energy: 0.127 local terms energy: -75.752985 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -13.714 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: 6 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -251.490954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.490954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.205663 (E_RNA) where: Base-Base interactions energy: -180.418 where: short stacking energy: -69.850 Base-Backbone interact. energy: 3.932 local terms energy: -75.719372 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -222.568794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.568794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.750675 (E_RNA) where: Base-Base interactions energy: -158.633 where: short stacking energy: -50.702 Base-Backbone interact. energy: -0.560 local terms energy: -68.557922 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -187.421047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.421047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.399509 (E_RNA) where: Base-Base interactions energy: -137.092 where: short stacking energy: -43.762 Base-Backbone interact. energy: 4.544 local terms energy: -59.851308 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -4.778 Dist. restrs. and SS energy: 4.978 (S_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: 153 Temperature: 0.900000 Total energy: -340.781401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.781401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.920043 (E_RNA) where: Base-Base interactions energy: -238.308 where: short stacking energy: -101.968 Base-Backbone interact. energy: -0.624 local terms energy: -101.987716 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -23.455 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: 5 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -321.005744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.005744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.143077 (E_RNA) where: Base-Base interactions energy: -229.320 where: short stacking energy: -90.432 Base-Backbone interact. energy: -0.871 local terms energy: -90.951680 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -293.771948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.771948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.865685 (E_RNA) where: Base-Base interactions energy: -214.959 where: short stacking energy: -81.110 Base-Backbone interact. energy: -0.339 local terms energy: -78.567758 where: bonds (distance) C4'-P energy: -6.134 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -18.381 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: 4 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -283.528746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.528746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.610028 (E_RNA) where: Base-Base interactions energy: -203.776 where: short stacking energy: -84.382 Base-Backbone interact. energy: -0.869 local terms energy: -78.965838 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -19.214 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: 2 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -244.205642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.205642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.282682 (E_RNA) where: Base-Base interactions energy: -171.766 where: short stacking energy: -64.372 Base-Backbone interact. energy: -0.784 local terms energy: -71.733160 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -12.938 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: 153 Temperature: 1.221429 Total energy: -220.191129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.191129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.359114 (E_RNA) where: Base-Base interactions energy: -157.913 where: short stacking energy: -58.219 Base-Backbone interact. energy: 0.251 local terms energy: -67.696684 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -11.293 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -241.483028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.483028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.428504 (E_RNA) where: Base-Base interactions energy: -164.301 where: short stacking energy: -58.571 Base-Backbone interact. energy: 0.481 local terms energy: -82.608656 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -10.704 Dist. restrs. and SS energy: 4.945 (S_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: 153 Temperature: 1.350000 Total energy: -198.831258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.831258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.483124 (E_RNA) where: Base-Base interactions energy: -137.990 where: short stacking energy: -52.140 Base-Backbone interact. energy: -0.347 local terms energy: -63.146568 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -326.704346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.704346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.893140 (E_RNA) where: Base-Base interactions energy: -225.112 where: short stacking energy: -97.069 Base-Backbone interact. energy: 0.506 local terms energy: -102.286502 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -21.060 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -336.569832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.569832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.636221 (E_RNA) where: Base-Base interactions energy: -236.592 where: short stacking energy: -97.854 Base-Backbone interact. energy: -0.648 local terms energy: -99.395966 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -24.754 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: 4 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -291.239384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.239384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.365189 (E_RNA) where: Base-Base interactions energy: -207.251 where: short stacking energy: -77.034 Base-Backbone interact. energy: 0.673 local terms energy: -84.786376 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -21.235 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: 154 Temperature: 1.092857 Total energy: -288.643571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.643571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.706844 (E_RNA) where: Base-Base interactions energy: -199.698 where: short stacking energy: -68.561 Base-Backbone interact. energy: -0.703 local terms energy: -88.305315 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -246.012784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.012784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.817994 (E_RNA) where: Base-Base interactions energy: -178.992 where: short stacking energy: -65.107 Base-Backbone interact. energy: -0.497 local terms energy: -72.329184 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -245.476385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.476385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.587419 (E_RNA) where: Base-Base interactions energy: -174.685 where: short stacking energy: -65.376 Base-Backbone interact. energy: -0.501 local terms energy: -70.401112 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -12.112 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: 6 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -230.423387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.423387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.188663 (E_RNA) where: Base-Base interactions energy: -166.726 where: short stacking energy: -57.985 Base-Backbone interact. energy: -1.563 local terms energy: -62.899488 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 0.765 (S_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: 154 Temperature: 1.350000 Total energy: -190.928086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.928086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.702362 (E_RNA) where: Base-Base interactions energy: -125.337 where: short stacking energy: -51.771 Base-Backbone interact. energy: 0.198 local terms energy: -74.563980 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -9.150 Dist. restrs. and SS energy: 8.774 (S_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: -337.011500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.011500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.139264 (E_RNA) where: Base-Base interactions energy: -234.848 where: short stacking energy: -95.506 Base-Backbone interact. energy: -0.311 local terms energy: -101.980182 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -332.793628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.793628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.339682 (E_RNA) where: Base-Base interactions energy: -236.179 where: short stacking energy: -95.708 Base-Backbone interact. energy: -0.933 local terms energy: -96.227427 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -279.889706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.889706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.929327 (E_RNA) where: Base-Base interactions energy: -196.670 where: short stacking energy: -74.599 Base-Backbone interact. energy: -0.219 local terms energy: -83.040138 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -18.211 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: 1 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -275.227508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.227508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.338543 (E_RNA) where: Base-Base interactions energy: -193.013 where: short stacking energy: -74.083 Base-Backbone interact. energy: -1.253 local terms energy: -81.072902 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -15.301 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: 7 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -242.541807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.541807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.368109 (E_RNA) where: Base-Base interactions energy: -173.720 where: short stacking energy: -71.099 Base-Backbone interact. energy: -1.458 local terms energy: -73.189479 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -245.233527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.233527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.539671 (E_RNA) where: Base-Base interactions energy: -170.323 where: short stacking energy: -60.117 Base-Backbone interact. energy: 0.037 local terms energy: -76.253531 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 1.306 (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: 155 Temperature: 1.285714 Total energy: -251.038277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.038277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.112673 (E_RNA) where: Base-Base interactions energy: -184.130 where: short stacking energy: -63.904 Base-Backbone interact. energy: -0.878 local terms energy: -66.105158 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -10.157 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -12.771 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -171.412905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.412905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.183028 (E_RNA) where: Base-Base interactions energy: -115.577 where: short stacking energy: -43.103 Base-Backbone interact. energy: -1.728 local terms energy: -61.877726 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -3.437 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 7.770 (S_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: 156 Temperature: 0.900000 Total energy: -346.857642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.857642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.858472 (E_RNA) where: Base-Base interactions energy: -250.359 where: short stacking energy: -96.971 Base-Backbone interact. energy: -0.406 local terms energy: -96.093601 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -23.216 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: 156 Temperature: 0.964286 Total energy: -315.759457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.759457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.940294 (E_RNA) where: Base-Base interactions energy: -223.978 where: short stacking energy: -88.010 Base-Backbone interact. energy: -0.352 local terms energy: -91.610644 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -19.837 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: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -276.339336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.339336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.494408 (E_RNA) where: Base-Base interactions energy: -189.826 where: short stacking energy: -68.296 Base-Backbone interact. energy: -0.047 local terms energy: -86.621290 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -267.337159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.337159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.453288 (E_RNA) where: Base-Base interactions energy: -183.820 where: short stacking energy: -61.021 Base-Backbone interact. energy: -0.169 local terms energy: -83.464692 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -15.073 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: 156 Temperature: 1.157143 Total energy: -224.878516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.878516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.126881 (E_RNA) where: Base-Base interactions energy: -162.269 where: short stacking energy: -49.155 Base-Backbone interact. energy: -0.455 local terms energy: -62.402183 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -7.371 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: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -236.847330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.847330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.464283 (E_RNA) where: Base-Base interactions energy: -173.080 where: short stacking energy: -61.149 Base-Backbone interact. energy: -0.088 local terms energy: -68.296823 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -241.097172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.097172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.338447 (E_RNA) where: Base-Base interactions energy: -172.875 where: short stacking energy: -65.849 Base-Backbone interact. energy: 0.661 local terms energy: -69.124120 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -189.667511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.667511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.263067 (E_RNA) where: Base-Base interactions energy: -130.037 where: short stacking energy: -53.029 Base-Backbone interact. energy: -0.163 local terms energy: -64.062601 where: bonds (distance) C4'-P energy: -11.128 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -343.712826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.712826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.747727 (E_RNA) where: Base-Base interactions energy: -252.625 where: short stacking energy: -97.124 Base-Backbone interact. energy: -0.268 local terms energy: -90.854843 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -21.666 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: 4 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -303.397319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.397319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.459536 (E_RNA) where: Base-Base interactions energy: -222.142 where: short stacking energy: -86.502 Base-Backbone interact. energy: 0.215 local terms energy: -81.532585 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -19.345 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: 5 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -326.233752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.233752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.371787 (E_RNA) where: Base-Base interactions energy: -231.448 where: short stacking energy: -91.394 Base-Backbone interact. energy: -0.884 local terms energy: -94.040486 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -245.522182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.522182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.701403 (E_RNA) where: Base-Base interactions energy: -162.449 where: short stacking energy: -53.957 Base-Backbone interact. energy: -1.320 local terms energy: -81.932601 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -14.176 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: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -269.841265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.841265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.000609 (E_RNA) where: Base-Base interactions energy: -186.644 where: short stacking energy: -74.386 Base-Backbone interact. energy: -0.194 local terms energy: -83.162640 where: bonds (distance) C4'-P energy: -7.396 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -24.465 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: 2 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -246.223110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.223110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.269201 (E_RNA) where: Base-Base interactions energy: -181.002 where: short stacking energy: -70.914 Base-Backbone interact. energy: -0.366 local terms energy: -64.901911 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -243.172887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.172887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.757717 (E_RNA) where: Base-Base interactions energy: -182.975 where: short stacking energy: -66.615 Base-Backbone interact. energy: 0.256 local terms energy: -65.038761 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 4.585 (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: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -202.412676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.412676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.204303 (E_RNA) where: Base-Base interactions energy: -145.938 where: short stacking energy: -67.748 Base-Backbone interact. energy: -0.150 local terms energy: -59.116747 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 2.792 (S_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: 158 Temperature: 0.900000 Total energy: -338.277554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.277554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.302861 (E_RNA) where: Base-Base interactions energy: -241.151 where: short stacking energy: -103.482 Base-Backbone interact. energy: -0.272 local terms energy: -96.879389 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -23.817 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: 4 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -310.624144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.624144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.761695 (E_RNA) where: Base-Base interactions energy: -216.191 where: short stacking energy: -79.985 Base-Backbone interact. energy: -0.737 local terms energy: -93.833358 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -20.440 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: 5 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -310.722553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.722553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.839156 (E_RNA) where: Base-Base interactions energy: -219.395 where: short stacking energy: -80.493 Base-Backbone interact. energy: -0.798 local terms energy: -90.646176 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -22.943 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: 6 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -257.717578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.717578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.887344 (E_RNA) where: Base-Base interactions energy: -186.451 where: short stacking energy: -68.550 Base-Backbone interact. energy: 0.630 local terms energy: -72.066226 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -258.577181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.577181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.758385 (E_RNA) where: Base-Base interactions energy: -181.986 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.266 local terms energy: -76.505810 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -17.131 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: 1 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -269.387398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.387398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.602442 (E_RNA) where: Base-Base interactions energy: -191.873 where: short stacking energy: -67.050 Base-Backbone interact. energy: -0.228 local terms energy: -77.501970 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -13.032 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: 7 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -233.428581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.428581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.787045 (E_RNA) where: Base-Base interactions energy: -173.360 where: short stacking energy: -61.225 Base-Backbone interact. energy: 0.075 local terms energy: -64.502397 where: bonds (distance) C4'-P energy: -6.765 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -14.551 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: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -196.246668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.246668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.247747 (E_RNA) where: Base-Base interactions energy: -121.647 where: short stacking energy: -55.071 Base-Backbone interact. energy: -0.128 local terms energy: -76.473255 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 2.001 (S_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: 159 Temperature: 0.900000 Total energy: -341.388171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.388171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.466884 (E_RNA) where: Base-Base interactions energy: -241.364 where: short stacking energy: -90.383 Base-Backbone interact. energy: -0.382 local terms energy: -99.721124 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -23.115 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: 159 Temperature: 0.964286 Total energy: -331.176473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.176473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.328223 (E_RNA) where: Base-Base interactions energy: -227.857 where: short stacking energy: -91.092 Base-Backbone interact. energy: -0.228 local terms energy: -103.242701 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -22.391 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: 4 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -289.312197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.312197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.508530 (E_RNA) where: Base-Base interactions energy: -199.779 where: short stacking energy: -76.184 Base-Backbone interact. energy: -1.038 local terms energy: -88.691686 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -23.120 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: 2 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -269.465851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.465851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.510980 (E_RNA) where: Base-Base interactions energy: -191.915 where: short stacking energy: -75.051 Base-Backbone interact. energy: 1.159 local terms energy: -78.754805 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -14.477 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: 6 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -255.624459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.624459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.305088 (E_RNA) where: Base-Base interactions energy: -175.658 where: short stacking energy: -62.951 Base-Backbone interact. energy: -0.694 local terms energy: -79.953313 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -13.392 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -268.458142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.458142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.647610 (E_RNA) where: Base-Base interactions energy: -186.522 where: short stacking energy: -77.462 Base-Backbone interact. energy: -1.055 local terms energy: -81.070226 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -243.509249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.509249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.731681 (E_RNA) where: Base-Base interactions energy: -182.419 where: short stacking energy: -74.551 Base-Backbone interact. energy: -0.004 local terms energy: -64.308906 where: bonds (distance) C4'-P energy: -9.159 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -216.269679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.269679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.413235 (E_RNA) where: Base-Base interactions energy: -153.007 where: short stacking energy: -55.803 Base-Backbone interact. energy: -0.275 local terms energy: -64.131208 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -9.752 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -338.568453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.568453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.568453 (E_RNA) where: Base-Base interactions energy: -249.410 where: short stacking energy: -93.129 Base-Backbone interact. energy: 2.256 local terms energy: -91.414163 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -337.601317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.601317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.818032 (E_RNA) where: Base-Base interactions energy: -238.708 where: short stacking energy: -100.414 Base-Backbone interact. energy: -0.710 local terms energy: -98.399667 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -292.567404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.602169 (E_RNA) where: Base-Base interactions energy: -208.237 where: short stacking energy: -84.618 Base-Backbone interact. energy: -0.147 local terms energy: -84.218198 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -282.324813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.324813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.817489 (E_RNA) where: Base-Base interactions energy: -203.613 where: short stacking energy: -73.023 Base-Backbone interact. energy: -0.584 local terms energy: -78.620692 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -16.426 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: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -266.734309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.734309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.183425 (E_RNA) where: Base-Base interactions energy: -182.658 where: short stacking energy: -67.597 Base-Backbone interact. energy: -0.560 local terms energy: -83.965451 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -20.957 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: 6 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -254.814003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.814003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.451649 (E_RNA) where: Base-Base interactions energy: -186.495 where: short stacking energy: -66.856 Base-Backbone interact. energy: -0.390 local terms energy: -68.566638 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -3.730 tors. eta vs tors. theta energy: -14.083 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: 160 Temperature: 1.285714 Total energy: -220.956594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.956594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.387817 (E_RNA) where: Base-Base interactions energy: -153.511 where: short stacking energy: -57.591 Base-Backbone interact. energy: -0.587 local terms energy: -68.289947 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -4.539 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 1.431 (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: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -252.770468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.770468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.184758 (E_RNA) where: Base-Base interactions energy: -182.095 where: short stacking energy: -66.674 Base-Backbone interact. energy: 0.311 local terms energy: -74.400640 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 3.414 (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: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -349.331808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.331808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.427064 (E_RNA) where: Base-Base interactions energy: -255.730 where: short stacking energy: -99.260 Base-Backbone interact. energy: -0.339 local terms energy: -93.358301 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -20.824 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: 161 Temperature: 0.964286 Total energy: -334.285441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.285441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.475276 (E_RNA) where: Base-Base interactions energy: -239.609 where: short stacking energy: -97.935 Base-Backbone interact. energy: -0.225 local terms energy: -94.641005 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -24.745 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: 161 Temperature: 1.028571 Total energy: -283.565187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.565187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.600596 (E_RNA) where: Base-Base interactions energy: -202.946 where: short stacking energy: -80.917 Base-Backbone interact. energy: 1.095 local terms energy: -81.749641 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -282.263954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.263954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.316961 (E_RNA) where: Base-Base interactions energy: -202.167 where: short stacking energy: -84.682 Base-Backbone interact. energy: -1.097 local terms energy: -79.052678 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -27.837 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: 161 Temperature: 1.157143 Total energy: -293.503511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.503511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.813995 (E_RNA) where: Base-Base interactions energy: -209.440 where: short stacking energy: -76.640 Base-Backbone interact. energy: -0.861 local terms energy: -83.513288 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -19.053 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: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -255.484470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.484470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.547292 (E_RNA) where: Base-Base interactions energy: -184.212 where: short stacking energy: -67.303 Base-Backbone interact. energy: -1.608 local terms energy: -69.726875 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -18.984 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: 161 Temperature: 1.285714 Total energy: -258.613176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.613176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.239254 (E_RNA) where: Base-Base interactions energy: -182.495 where: short stacking energy: -74.674 Base-Backbone interact. energy: -0.329 local terms energy: -76.415069 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -244.857798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.857798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.759295 (E_RNA) where: Base-Base interactions energy: -181.285 where: short stacking energy: -73.916 Base-Backbone interact. energy: -0.047 local terms energy: -68.427936 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 4.901 (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: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -342.261780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.261780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.269958 (E_RNA) where: Base-Base interactions energy: -247.961 where: short stacking energy: -95.812 Base-Backbone interact. energy: 0.016 local terms energy: -94.324282 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -332.031869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.031869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.062634 (E_RNA) where: Base-Base interactions energy: -236.277 where: short stacking energy: -92.476 Base-Backbone interact. energy: -0.652 local terms energy: -95.133348 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -23.087 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: 2 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -285.311618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.311618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.478762 (E_RNA) where: Base-Base interactions energy: -196.029 where: short stacking energy: -69.679 Base-Backbone interact. energy: -1.067 local terms energy: -88.381908 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -15.082 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: 1 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -297.442318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.442318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.575886 (E_RNA) where: Base-Base interactions energy: -207.792 where: short stacking energy: -80.581 Base-Backbone interact. energy: -0.139 local terms energy: -89.645420 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -287.592446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.592446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.619898 (E_RNA) where: Base-Base interactions energy: -210.175 where: short stacking energy: -85.171 Base-Backbone interact. energy: -0.453 local terms energy: -76.991373 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -20.697 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: 6 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -272.063614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.063614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.293506 (E_RNA) where: Base-Base interactions energy: -197.462 where: short stacking energy: -72.859 Base-Backbone interact. energy: -0.638 local terms energy: -74.194031 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -2.907 tors. eta vs tors. theta energy: -18.587 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: 7 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -239.996129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.996129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.818999 (E_RNA) where: Base-Base interactions energy: -179.183 where: short stacking energy: -75.100 Base-Backbone interact. energy: -0.045 local terms energy: -64.590939 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 3.823 (S_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: -255.359099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.359099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.620921 (E_RNA) where: Base-Base interactions energy: -179.975 where: short stacking energy: -69.303 Base-Backbone interact. energy: -0.472 local terms energy: -77.173891 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -4.585 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -337.085162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.085162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.194974 (E_RNA) where: Base-Base interactions energy: -245.813 where: short stacking energy: -90.754 Base-Backbone interact. energy: -1.322 local terms energy: -90.059341 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -22.135 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: 163 Temperature: 0.964286 Total energy: -329.984880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.984880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.170259 (E_RNA) where: Base-Base interactions energy: -245.864 where: short stacking energy: -99.404 Base-Backbone interact. energy: 2.431 local terms energy: -86.737576 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -20.837 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -273.679341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.679341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.679341 (E_RNA) where: Base-Base interactions energy: -182.214 where: short stacking energy: -66.661 Base-Backbone interact. energy: -0.487 local terms energy: -90.978560 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -292.538273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.538273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.840890 (E_RNA) where: Base-Base interactions energy: -209.273 where: short stacking energy: -78.676 Base-Backbone interact. energy: -0.338 local terms energy: -83.230717 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -20.338 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: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -277.438904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.438904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.738223 (E_RNA) where: Base-Base interactions energy: -198.645 where: short stacking energy: -75.501 Base-Backbone interact. energy: -0.482 local terms energy: -78.610720 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -23.259 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: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -252.113387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.113387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.142045 (E_RNA) where: Base-Base interactions energy: -180.616 where: short stacking energy: -71.301 Base-Backbone interact. energy: -0.191 local terms energy: -74.335005 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 3.029 (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: 163 Temperature: 1.285714 Total energy: -273.838063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.838063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.910025 (E_RNA) where: Base-Base interactions energy: -201.948 where: short stacking energy: -71.393 Base-Backbone interact. energy: -0.693 local terms energy: -71.269383 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -2.042 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -204.654970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.654970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.148407 (E_RNA) where: Base-Base interactions energy: -148.746 where: short stacking energy: -57.457 Base-Backbone interact. energy: 0.951 local terms energy: -61.353875 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -9.969 Dist. restrs. and SS energy: 4.493 (S_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: -324.831861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.831861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.942927 (E_RNA) where: Base-Base interactions energy: -226.219 where: short stacking energy: -90.211 Base-Backbone interact. energy: -1.452 local terms energy: -97.271446 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -22.943 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: 164 Temperature: 0.964286 Total energy: -334.210498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.210498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.275725 (E_RNA) where: Base-Base interactions energy: -241.886 where: short stacking energy: -93.206 Base-Backbone interact. energy: 0.185 local terms energy: -92.574791 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -21.301 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: 2 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -286.235927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.235927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.470454 (E_RNA) where: Base-Base interactions energy: -202.098 where: short stacking energy: -82.751 Base-Backbone interact. energy: -0.966 local terms energy: -83.406941 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -15.438 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: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -301.616641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.616641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.788839 (E_RNA) where: Base-Base interactions energy: -214.625 where: short stacking energy: -72.797 Base-Backbone interact. energy: -0.471 local terms energy: -86.693455 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -257.176901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.176901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.469871 (E_RNA) where: Base-Base interactions energy: -186.908 where: short stacking energy: -72.123 Base-Backbone interact. energy: -0.124 local terms energy: -73.437584 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 3.293 (S_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: 164 Temperature: 1.221429 Total energy: -259.045702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.045702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.243488 (E_RNA) where: Base-Base interactions energy: -186.847 where: short stacking energy: -72.657 Base-Backbone interact. energy: 1.450 local terms energy: -73.846110 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -12.019 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: 6 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -263.479984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.479984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.583322 (E_RNA) where: Base-Base interactions energy: -196.345 where: short stacking energy: -72.844 Base-Backbone interact. energy: 0.240 local terms energy: -67.477975 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -2.782 tors. eta vs tors. theta energy: -14.980 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: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -220.096465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.096465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.897999 (E_RNA) where: Base-Base interactions energy: -155.309 where: short stacking energy: -50.803 Base-Backbone interact. energy: -1.351 local terms energy: -67.238096 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -10.193 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -332.396527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.396527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.415378 (E_RNA) where: Base-Base interactions energy: -239.696 where: short stacking energy: -95.664 Base-Backbone interact. energy: 0.052 local terms energy: -92.771977 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -21.897 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: 165 Temperature: 0.964286 Total energy: -341.016918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.016918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.093855 (E_RNA) where: Base-Base interactions energy: -244.599 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.057 local terms energy: -96.437447 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -20.999 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: 165 Temperature: 1.028571 Total energy: -282.876076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.876076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.005367 (E_RNA) where: Base-Base interactions energy: -197.098 where: short stacking energy: -71.740 Base-Backbone interact. energy: 0.120 local terms energy: -86.027668 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -13.791 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: 7 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -265.434193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.434193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.157068 (E_RNA) where: Base-Base interactions energy: -190.207 where: short stacking energy: -76.602 Base-Backbone interact. energy: 0.623 local terms energy: -79.572642 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -286.218702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.218702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.363797 (E_RNA) where: Base-Base interactions energy: -209.409 where: short stacking energy: -82.472 Base-Backbone interact. energy: -0.166 local terms energy: -76.788819 where: bonds (distance) C4'-P energy: -9.656 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -20.548 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: 1 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -261.647927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.647927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.983525 (E_RNA) where: Base-Base interactions energy: -179.869 where: short stacking energy: -72.214 Base-Backbone interact. energy: -0.295 local terms energy: -81.819564 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -13.029 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: 6 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -257.773133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.773133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.043659 (E_RNA) where: Base-Base interactions energy: -195.752 where: short stacking energy: -69.356 Base-Backbone interact. energy: 0.142 local terms energy: -62.433592 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -1.041 tors. eta vs tors. theta energy: -17.139 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -192.948880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.948880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.339207 (E_RNA) where: Base-Base interactions energy: -140.701 where: short stacking energy: -50.001 Base-Backbone interact. energy: -0.569 local terms energy: -60.069703 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -336.626713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.626713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.664888 (E_RNA) where: Base-Base interactions energy: -240.152 where: short stacking energy: -97.248 Base-Backbone interact. energy: -0.567 local terms energy: -95.945442 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -22.693 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: 166 Temperature: 0.964286 Total energy: -328.675173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.675173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.136564 (E_RNA) where: Base-Base interactions energy: -234.928 where: short stacking energy: -92.400 Base-Backbone interact. energy: -0.409 local terms energy: -93.799314 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -21.921 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: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -264.348469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.348469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.432120 (E_RNA) where: Base-Base interactions energy: -181.750 where: short stacking energy: -72.588 Base-Backbone interact. energy: -1.162 local terms energy: -81.520528 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -251.552782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.552782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.195635 (E_RNA) where: Base-Base interactions energy: -192.651 where: short stacking energy: -78.228 Base-Backbone interact. energy: 1.042 local terms energy: -63.586495 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 3.643 (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: 1 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -256.594582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.594582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.756648 (E_RNA) where: Base-Base interactions energy: -172.882 where: short stacking energy: -68.371 Base-Backbone interact. energy: 1.173 local terms energy: -85.047782 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -283.880380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.880380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.164930 (E_RNA) where: Base-Base interactions energy: -201.701 where: short stacking energy: -78.048 Base-Backbone interact. energy: 2.203 local terms energy: -84.667536 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -232.701719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.701719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.060109 (E_RNA) where: Base-Base interactions energy: -167.080 where: short stacking energy: -57.215 Base-Backbone interact. energy: -0.653 local terms energy: -66.327448 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -233.630762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.630762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.664101 (E_RNA) where: Base-Base interactions energy: -170.680 where: short stacking energy: -60.737 Base-Backbone interact. energy: 2.479 local terms energy: -70.462804 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 5.033 (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: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -343.419151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.419151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.422094 (E_RNA) where: Base-Base interactions energy: -243.733 where: short stacking energy: -94.861 Base-Backbone interact. energy: -2.392 local terms energy: -97.296549 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -22.955 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: 8 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -334.622137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.622137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.712195 (E_RNA) where: Base-Base interactions energy: -238.733 where: short stacking energy: -90.076 Base-Backbone interact. energy: -0.358 local terms energy: -95.620869 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -19.741 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: 2 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -251.898711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.898711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.092697 (E_RNA) where: Base-Base interactions energy: -182.770 where: short stacking energy: -64.303 Base-Backbone interact. energy: -0.705 local terms energy: -68.617366 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -12.285 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: 167 Temperature: 1.092857 Total energy: -265.516066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.516066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.564088 (E_RNA) where: Base-Base interactions energy: -180.880 where: short stacking energy: -73.880 Base-Backbone interact. energy: -1.556 local terms energy: -83.127807 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -11.963 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -18.763 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: 7 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -250.360678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.360678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.405927 (E_RNA) where: Base-Base interactions energy: -170.895 where: short stacking energy: -69.084 Base-Backbone interact. energy: 0.684 local terms energy: -83.194868 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -275.967400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.967400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.435797 (E_RNA) where: Base-Base interactions energy: -194.798 where: short stacking energy: -74.507 Base-Backbone interact. energy: -0.377 local terms energy: -81.260546 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -19.566 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -211.006617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.006617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.722996 (E_RNA) where: Base-Base interactions energy: -146.957 where: short stacking energy: -54.385 Base-Backbone interact. energy: -0.220 local terms energy: -65.546878 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -203.086535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.086535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.495861 (E_RNA) where: Base-Base interactions energy: -152.025 where: short stacking energy: -54.144 Base-Backbone interact. energy: -0.619 local terms energy: -53.851746 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -9.448 flat angles P-C4'-P energy: 0.857 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 3.409 (S_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: 168 Temperature: 0.900000 Total energy: -331.192458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.192458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.302268 (E_RNA) where: Base-Base interactions energy: -239.086 where: short stacking energy: -92.159 Base-Backbone interact. energy: -1.006 local terms energy: -91.210651 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -22.152 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: 8 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -325.375718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.375718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.385082 (E_RNA) where: Base-Base interactions energy: -240.632 where: short stacking energy: -91.907 Base-Backbone interact. energy: -0.483 local terms energy: -84.270594 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -296.887351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.887351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.036392 (E_RNA) where: Base-Base interactions energy: -211.611 where: short stacking energy: -89.833 Base-Backbone interact. energy: 1.215 local terms energy: -86.640921 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -21.262 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: 2 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -260.896075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.896075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.930711 (E_RNA) where: Base-Base interactions energy: -189.993 where: short stacking energy: -76.887 Base-Backbone interact. energy: -0.314 local terms energy: -70.624275 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -15.007 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: 4 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -289.281414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.281414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.306587 (E_RNA) where: Base-Base interactions energy: -207.962 where: short stacking energy: -86.358 Base-Backbone interact. energy: 0.106 local terms energy: -81.450845 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -19.554 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: 7 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -254.223534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.223534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.709645 (E_RNA) where: Base-Base interactions energy: -186.514 where: short stacking energy: -74.094 Base-Backbone interact. energy: 2.866 local terms energy: -71.061425 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -10.856 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -225.901390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.901390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.799179 (E_RNA) where: Base-Base interactions energy: -161.500 where: short stacking energy: -52.988 Base-Backbone interact. energy: -1.012 local terms energy: -64.287257 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.898 (S_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: -203.404324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.404324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.625493 (E_RNA) where: Base-Base interactions energy: -139.493 where: short stacking energy: -47.887 Base-Backbone interact. energy: -0.474 local terms energy: -66.658241 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -10.737 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -13.763 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -324.971202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.971202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.005388 (E_RNA) where: Base-Base interactions energy: -239.049 where: short stacking energy: -91.321 Base-Backbone interact. energy: -0.941 local terms energy: -85.015772 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -17.678 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: 169 Temperature: 0.964286 Total energy: -335.880111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.880111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.044022 (E_RNA) where: Base-Base interactions energy: -245.468 where: short stacking energy: -96.359 Base-Backbone interact. energy: -0.161 local terms energy: -90.415142 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -294.395303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.395303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.559883 (E_RNA) where: Base-Base interactions energy: -203.904 where: short stacking energy: -90.571 Base-Backbone interact. energy: -0.114 local terms energy: -90.541654 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -265.934421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.934421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.978738 (E_RNA) where: Base-Base interactions energy: -189.960 where: short stacking energy: -71.093 Base-Backbone interact. energy: 2.421 local terms energy: -78.440063 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -18.814 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: 4 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -274.256708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.256708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.341546 (E_RNA) where: Base-Base interactions energy: -193.422 where: short stacking energy: -72.824 Base-Backbone interact. energy: 0.297 local terms energy: -81.216671 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -225.793435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.793435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.623473 (E_RNA) where: Base-Base interactions energy: -162.880 where: short stacking energy: -59.410 Base-Backbone interact. energy: -0.577 local terms energy: -74.167002 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 11.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -247.704187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.704187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.966578 (E_RNA) where: Base-Base interactions energy: -185.357 where: short stacking energy: -68.852 Base-Backbone interact. energy: 0.852 local terms energy: -63.461545 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -6.502 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -216.261984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.261984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.662960 (E_RNA) where: Base-Base interactions energy: -155.983 where: short stacking energy: -59.934 Base-Backbone interact. energy: -1.170 local terms energy: -62.510320 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -337.611413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.611413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.692185 (E_RNA) where: Base-Base interactions energy: -248.106 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.523 local terms energy: -89.063579 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -22.255 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: 170 Temperature: 0.964286 Total energy: -327.123399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.123399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.222193 (E_RNA) where: Base-Base interactions energy: -238.318 where: short stacking energy: -90.693 Base-Backbone interact. energy: -0.555 local terms energy: -88.348357 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -290.806073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.806073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.083960 (E_RNA) where: Base-Base interactions energy: -201.885 where: short stacking energy: -83.225 Base-Backbone interact. energy: 0.751 local terms energy: -89.949867 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -19.081 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: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -256.604039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.604039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.668010 (E_RNA) where: Base-Base interactions energy: -186.504 where: short stacking energy: -63.708 Base-Backbone interact. energy: -0.999 local terms energy: -69.165456 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -4.127 tors. eta vs tors. theta energy: -12.010 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: 6 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -252.153997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.153997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.712590 (E_RNA) where: Base-Base interactions energy: -180.688 where: short stacking energy: -62.569 Base-Backbone interact. energy: -1.673 local terms energy: -70.351741 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. 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: -279.070435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.070435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.426997 (E_RNA) where: Base-Base interactions energy: -199.543 where: short stacking energy: -79.395 Base-Backbone interact. energy: -1.222 local terms energy: -78.661908 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -18.372 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: 7 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -257.814102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.814102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.894172 (E_RNA) where: Base-Base interactions energy: -177.463 where: short stacking energy: -67.249 Base-Backbone interact. energy: -0.319 local terms energy: -80.111953 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -18.047 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: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -212.044906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.044906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.469091 (E_RNA) where: Base-Base interactions energy: -148.050 where: short stacking energy: -50.451 Base-Backbone interact. energy: -0.356 local terms energy: -65.063071 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -9.886 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -9.777 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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -336.666618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.666618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.725483 (E_RNA) where: Base-Base interactions energy: -249.548 where: short stacking energy: -94.714 Base-Backbone interact. energy: 1.289 local terms energy: -88.466334 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -336.088944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.088944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.231848 (E_RNA) where: Base-Base interactions energy: -243.077 where: short stacking energy: -95.791 Base-Backbone interact. energy: -0.408 local terms energy: -92.747375 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -25.524 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: 1 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -303.641314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.641314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.676003 (E_RNA) where: Base-Base interactions energy: -215.174 where: short stacking energy: -82.537 Base-Backbone interact. energy: 0.557 local terms energy: -89.058964 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -248.667637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.667637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.106501 (E_RNA) where: Base-Base interactions energy: -177.167 where: short stacking energy: -58.921 Base-Backbone interact. energy: 0.210 local terms energy: -73.150149 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 1.439 (S_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: 171 Temperature: 1.157143 Total energy: -255.609603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.609603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.673938 (E_RNA) where: Base-Base interactions energy: -181.664 where: short stacking energy: -60.967 Base-Backbone interact. energy: -0.013 local terms energy: -73.996450 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -13.924 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: 7 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -250.017926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.017926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.199086 (E_RNA) where: Base-Base interactions energy: -187.895 where: short stacking energy: -68.018 Base-Backbone interact. energy: 2.474 local terms energy: -64.777812 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -13.613 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: 4 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -281.001293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.001293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.131440 (E_RNA) where: Base-Base interactions energy: -201.679 where: short stacking energy: -74.919 Base-Backbone interact. energy: -0.279 local terms energy: -79.173618 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -16.642 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: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -226.637160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.637160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.897117 (E_RNA) where: Base-Base interactions energy: -159.531 where: short stacking energy: -62.015 Base-Backbone interact. energy: 0.081 local terms energy: -72.446928 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 5.260 (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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -352.666899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.666899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.812687 (E_RNA) where: Base-Base interactions energy: -251.640 where: short stacking energy: -101.823 Base-Backbone interact. energy: 0.613 local terms energy: -101.785462 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -25.028 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: 8 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -329.912734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.912734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.980261 (E_RNA) where: Base-Base interactions energy: -236.691 where: short stacking energy: -95.446 Base-Backbone interact. energy: -0.564 local terms energy: -92.724332 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -22.234 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: 6 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -260.762166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.762166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.383478 (E_RNA) where: Base-Base interactions energy: -184.851 where: short stacking energy: -60.588 Base-Backbone interact. energy: 0.162 local terms energy: -79.694451 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -9.460 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: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -283.624089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.624089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.667409 (E_RNA) where: Base-Base interactions energy: -207.890 where: short stacking energy: -76.047 Base-Backbone interact. energy: 0.196 local terms energy: -75.973471 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -15.368 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: 7 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -283.205048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.205048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.630788 (E_RNA) where: Base-Base interactions energy: -204.996 where: short stacking energy: -78.768 Base-Backbone interact. energy: -0.355 local terms energy: -78.279530 where: bonds (distance) C4'-P energy: -10.237 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -16.813 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: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -252.617487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.617487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.095382 (E_RNA) where: Base-Base interactions energy: -176.053 where: short stacking energy: -67.698 Base-Backbone interact. energy: -0.273 local terms energy: -76.769048 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -15.369 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: 4 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -264.559015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.559015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.094126 (E_RNA) where: Base-Base interactions energy: -192.734 where: short stacking energy: -76.788 Base-Backbone interact. energy: 3.726 local terms energy: -76.086110 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -213.379453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.379453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.485336 (E_RNA) where: Base-Base interactions energy: -151.070 where: short stacking energy: -55.309 Base-Backbone interact. energy: -1.271 local terms energy: -64.144300 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 3.106 (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: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -345.117725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.117725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.250739 (E_RNA) where: Base-Base interactions energy: -254.227 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.185 local terms energy: -90.838565 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -23.225 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: 8 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -343.567324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.567324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.735327 (E_RNA) where: Base-Base interactions energy: -259.944 where: short stacking energy: -105.644 Base-Backbone interact. energy: 0.315 local terms energy: -84.106419 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -11.400 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -22.292 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: 6 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -256.061681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.061681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.056467 (E_RNA) where: Base-Base interactions energy: -182.347 where: short stacking energy: -67.759 Base-Backbone interact. energy: -0.981 local terms energy: -80.728213 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 7.995 (S_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: -288.245444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.245444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.601783 (E_RNA) where: Base-Base interactions energy: -203.371 where: short stacking energy: -79.201 Base-Backbone interact. energy: -0.072 local terms energy: -85.158677 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -20.943 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: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -281.737844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.737844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.183069 (E_RNA) where: Base-Base interactions energy: -193.210 where: short stacking energy: -76.968 Base-Backbone interact. energy: -0.016 local terms energy: -88.957548 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -22.599 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -278.036771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.036771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.195003 (E_RNA) where: Base-Base interactions energy: -202.547 where: short stacking energy: -72.233 Base-Backbone interact. energy: 6.041 local terms energy: -81.689191 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -254.264948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.264948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.373534 (E_RNA) where: Base-Base interactions energy: -174.613 where: short stacking energy: -69.766 Base-Backbone interact. energy: -0.432 local terms energy: -79.328648 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -222.647531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.647531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.312097 (E_RNA) where: Base-Base interactions energy: -152.958 where: short stacking energy: -50.263 Base-Backbone interact. energy: 0.067 local terms energy: -70.421192 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -5.051 Dist. restrs. and SS energy: 0.665 (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: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -340.809529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.809529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.980764 (E_RNA) where: Base-Base interactions energy: -251.942 where: short stacking energy: -97.221 Base-Backbone interact. energy: 0.464 local terms energy: -89.502682 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -23.180 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: 8 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -332.404233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.404233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.451714 (E_RNA) where: Base-Base interactions energy: -245.765 where: short stacking energy: -99.934 Base-Backbone interact. energy: 1.083 local terms energy: -87.769211 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -284.624282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.624282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.040601 (E_RNA) where: Base-Base interactions energy: -199.363 where: short stacking energy: -78.047 Base-Backbone interact. energy: 2.555 local terms energy: -88.232414 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -264.513826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.513826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.469904 (E_RNA) where: Base-Base interactions energy: -185.871 where: short stacking energy: -66.675 Base-Backbone interact. energy: -1.440 local terms energy: -78.159638 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -12.351 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. 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: -290.724695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.724695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.777172 (E_RNA) where: Base-Base interactions energy: -206.853 where: short stacking energy: -73.118 Base-Backbone interact. energy: 0.316 local terms energy: -84.240058 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -267.272480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.272480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.308038 (E_RNA) where: Base-Base interactions energy: -185.777 where: short stacking energy: -61.235 Base-Backbone interact. energy: -0.183 local terms energy: -81.348077 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -19.136 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: 174 Temperature: 1.285714 Total energy: -251.621174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.621174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.661949 (E_RNA) where: Base-Base interactions energy: -180.764 where: short stacking energy: -61.072 Base-Backbone interact. energy: -0.036 local terms energy: -70.861986 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -9.216 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -215.749699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.749699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.157177 (E_RNA) where: Base-Base interactions energy: -148.263 where: short stacking energy: -54.844 Base-Backbone interact. energy: -0.288 local terms energy: -69.606709 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 2.407 (S_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: 175 Temperature: 0.900000 Total energy: -333.837921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.837921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.854210 (E_RNA) where: Base-Base interactions energy: -243.455 where: short stacking energy: -86.373 Base-Backbone interact. energy: 0.184 local terms energy: -90.583108 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -335.593215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.593215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.675721 (E_RNA) where: Base-Base interactions energy: -241.989 where: short stacking energy: -97.922 Base-Backbone interact. energy: -0.983 local terms energy: -92.703440 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -22.678 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: 7 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -303.547417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.547417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.734080 (E_RNA) where: Base-Base interactions energy: -219.098 where: short stacking energy: -87.705 Base-Backbone interact. energy: -0.442 local terms energy: -84.194146 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -289.758968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.758968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.890834 (E_RNA) where: Base-Base interactions energy: -207.530 where: short stacking energy: -76.945 Base-Backbone interact. energy: -0.346 local terms energy: -82.014079 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -253.367038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.367038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.460730 (E_RNA) where: Base-Base interactions energy: -187.112 where: short stacking energy: -67.215 Base-Backbone interact. energy: 0.076 local terms energy: -71.424097 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 5.094 (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: 175 Temperature: 1.221429 Total energy: -262.753714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.753714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.060805 (E_RNA) where: Base-Base interactions energy: -181.068 where: short stacking energy: -74.377 Base-Backbone interact. energy: -0.787 local terms energy: -81.205880 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -260.094327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.094327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.307646 (E_RNA) where: Base-Base interactions energy: -188.517 where: short stacking energy: -61.768 Base-Backbone interact. energy: 2.172 local terms energy: -73.962531 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -238.968952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.968952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.823211 (E_RNA) where: Base-Base interactions energy: -168.232 where: short stacking energy: -68.139 Base-Backbone interact. energy: -0.078 local terms energy: -73.513602 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 2.854 (S_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: 176 Temperature: 0.900000 Total energy: -340.754214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.754214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.809392 (E_RNA) where: Base-Base interactions energy: -243.824 where: short stacking energy: -93.784 Base-Backbone interact. energy: -0.567 local terms energy: -96.417800 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -23.448 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: 176 Temperature: 0.964286 Total energy: -325.700297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.700297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.855454 (E_RNA) where: Base-Base interactions energy: -227.837 where: short stacking energy: -94.568 Base-Backbone interact. energy: -0.624 local terms energy: -97.394837 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -24.070 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: 4 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -301.191337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.191337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.222338 (E_RNA) where: Base-Base interactions energy: -217.556 where: short stacking energy: -82.628 Base-Backbone interact. energy: -1.220 local terms energy: -82.445512 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -3.074 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -294.093511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.093511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.259621 (E_RNA) where: Base-Base interactions energy: -213.258 where: short stacking energy: -82.960 Base-Backbone interact. energy: -0.880 local terms energy: -80.121695 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -271.849863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.849863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.983483 (E_RNA) where: Base-Base interactions energy: -186.785 where: short stacking energy: -77.203 Base-Backbone interact. energy: 0.829 local terms energy: -86.027259 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -18.112 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: 6 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -244.109366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.109366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.829025 (E_RNA) where: Base-Base interactions energy: -177.224 where: short stacking energy: -60.224 Base-Backbone interact. energy: 0.681 local terms energy: -69.286284 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -251.540921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.540921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.947473 (E_RNA) where: Base-Base interactions energy: -173.348 where: short stacking energy: -71.483 Base-Backbone interact. energy: -0.249 local terms energy: -79.350959 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -231.055151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.055151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.253157 (E_RNA) where: Base-Base interactions energy: -167.492 where: short stacking energy: -53.153 Base-Backbone interact. energy: -0.630 local terms energy: -63.131375 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -10.937 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -343.687317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.687317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.769191 (E_RNA) where: Base-Base interactions energy: -245.698 where: short stacking energy: -94.940 Base-Backbone interact. energy: 0.194 local terms energy: -98.264959 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -340.111570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.111570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.182535 (E_RNA) where: Base-Base interactions energy: -243.790 where: short stacking energy: -95.665 Base-Backbone interact. energy: -0.527 local terms energy: -95.865325 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -25.721 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: 4 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -294.508052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.508052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.685317 (E_RNA) where: Base-Base interactions energy: -217.390 where: short stacking energy: -79.816 Base-Backbone interact. energy: -0.241 local terms energy: -77.053617 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -16.384 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: 177 Temperature: 1.092857 Total energy: -280.477171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.477171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.530475 (E_RNA) where: Base-Base interactions energy: -200.600 where: short stacking energy: -80.158 Base-Backbone interact. energy: 0.569 local terms energy: -80.499491 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -19.906 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: 1 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -274.461378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.461378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.493225 (E_RNA) where: Base-Base interactions energy: -198.104 where: short stacking energy: -73.228 Base-Backbone interact. energy: -0.295 local terms energy: -76.093323 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -256.869383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.869383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.204496 (E_RNA) where: Base-Base interactions energy: -176.246 where: short stacking energy: -74.784 Base-Backbone interact. energy: -1.897 local terms energy: -79.061560 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -236.206029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.206029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.291764 (E_RNA) where: Base-Base interactions energy: -166.210 where: short stacking energy: -61.571 Base-Backbone interact. energy: 0.208 local terms energy: -71.289235 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 1.086 (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: 177 Temperature: 1.350000 Total energy: -240.706841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.706841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.859976 (E_RNA) where: Base-Base interactions energy: -171.089 where: short stacking energy: -54.828 Base-Backbone interact. energy: 0.057 local terms energy: -69.828377 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -339.955838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.955838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.044651 (E_RNA) where: Base-Base interactions energy: -247.072 where: short stacking energy: -101.450 Base-Backbone interact. energy: -0.980 local terms energy: -91.992760 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -25.014 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: 178 Temperature: 0.964286 Total energy: -334.799333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.799333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.809040 (E_RNA) where: Base-Base interactions energy: -240.611 where: short stacking energy: -91.219 Base-Backbone interact. energy: 0.494 local terms energy: -94.692451 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -23.180 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: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -307.607614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.607614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.735719 (E_RNA) where: Base-Base interactions energy: -223.719 where: short stacking energy: -93.028 Base-Backbone interact. energy: 0.978 local terms energy: -84.994771 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -276.198312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.198312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.877760 (E_RNA) where: Base-Base interactions energy: -184.727 where: short stacking energy: -75.706 Base-Backbone interact. energy: -0.263 local terms energy: -91.887845 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -272.613428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.613428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.710795 (E_RNA) where: Base-Base interactions energy: -198.373 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.144 local terms energy: -74.194064 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -257.518890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.518890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.713388 (E_RNA) where: Base-Base interactions energy: -183.530 where: short stacking energy: -72.102 Base-Backbone interact. energy: -0.480 local terms energy: -73.703393 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -14.129 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: 178 Temperature: 1.285714 Total energy: -238.593890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.593890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.066812 (E_RNA) where: Base-Base interactions energy: -165.592 where: short stacking energy: -54.720 Base-Backbone interact. energy: -0.460 local terms energy: -73.014470 where: bonds (distance) C4'-P energy: -7.946 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -229.616547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.616547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.852992 (E_RNA) where: Base-Base interactions energy: -169.578 where: short stacking energy: -62.679 Base-Backbone interact. energy: 5.969 local terms energy: -70.244491 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: 4.236 (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: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -337.563525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.563525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.590957 (E_RNA) where: Base-Base interactions energy: -244.032 where: short stacking energy: -99.198 Base-Backbone interact. energy: -0.778 local terms energy: -92.781052 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -23.471 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: 5 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -338.794148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.794148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.818390 (E_RNA) where: Base-Base interactions energy: -233.452 where: short stacking energy: -88.947 Base-Backbone interact. energy: -0.625 local terms energy: -104.741308 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -23.824 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: 4 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -309.415425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.415425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.533650 (E_RNA) where: Base-Base interactions energy: -223.019 where: short stacking energy: -79.422 Base-Backbone interact. energy: -0.333 local terms energy: -86.181825 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -20.281 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: 179 Temperature: 1.092857 Total energy: -276.807166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.807166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.970221 (E_RNA) where: Base-Base interactions energy: -203.617 where: short stacking energy: -76.461 Base-Backbone interact. energy: -0.174 local terms energy: -73.179388 where: bonds (distance) C4'-P energy: -7.561 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -12.842 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: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -260.749922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.749922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.823775 (E_RNA) where: Base-Base interactions energy: -188.412 where: short stacking energy: -67.549 Base-Backbone interact. energy: 0.453 local terms energy: -72.864642 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -257.407396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.407396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.467168 (E_RNA) where: Base-Base interactions energy: -178.842 where: short stacking energy: -69.203 Base-Backbone interact. energy: -0.309 local terms energy: -78.315715 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -15.584 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: 2 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -229.293808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.293808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.483668 (E_RNA) where: Base-Base interactions energy: -164.699 where: short stacking energy: -62.236 Base-Backbone interact. energy: -1.094 local terms energy: -63.690510 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -212.942042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.942042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.667209 (E_RNA) where: Base-Base interactions energy: -149.359 where: short stacking energy: -56.803 Base-Backbone interact. energy: -0.214 local terms energy: -68.094147 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 4.725 (S_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: 180 Temperature: 0.900000 Total energy: -337.678261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.678261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.846552 (E_RNA) where: Base-Base interactions energy: -241.425 where: short stacking energy: -99.106 Base-Backbone interact. energy: 1.752 local terms energy: -98.173420 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -333.332092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.332092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.779953 (E_RNA) where: Base-Base interactions energy: -235.043 where: short stacking energy: -91.043 Base-Backbone interact. energy: -1.625 local terms energy: -97.112186 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -22.570 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: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -314.096937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.096937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.241377 (E_RNA) where: Base-Base interactions energy: -230.317 where: short stacking energy: -94.112 Base-Backbone interact. energy: -0.731 local terms energy: -83.193121 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -21.595 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: 1 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -276.281612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.281612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.281612 (E_RNA) where: Base-Base interactions energy: -197.315 where: short stacking energy: -79.549 Base-Backbone interact. energy: -0.158 local terms energy: -78.807984 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -259.869559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.869559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.166681 (E_RNA) where: Base-Base interactions energy: -177.904 where: short stacking energy: -66.327 Base-Backbone interact. energy: -0.339 local terms energy: -81.924090 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -13.418 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: 7 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -250.472666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.472666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.697538 (E_RNA) where: Base-Base interactions energy: -178.200 where: short stacking energy: -59.551 Base-Backbone interact. energy: -0.487 local terms energy: -72.010603 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -10.776 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -12.165 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: 6 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -216.478210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.478210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.235911 (E_RNA) where: Base-Base interactions energy: -160.147 where: short stacking energy: -61.675 Base-Backbone interact. energy: -0.991 local terms energy: -62.097830 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. 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: -222.635112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.635112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.201448 (E_RNA) where: Base-Base interactions energy: -150.568 where: short stacking energy: -59.331 Base-Backbone interact. energy: -0.642 local terms energy: -71.991649 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -335.040175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.040175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.190547 (E_RNA) where: Base-Base interactions energy: -241.929 where: short stacking energy: -94.552 Base-Backbone interact. energy: -0.581 local terms energy: -92.680882 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -332.331582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.331582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.343665 (E_RNA) where: Base-Base interactions energy: -243.545 where: short stacking energy: -90.381 Base-Backbone interact. energy: 0.267 local terms energy: -89.065786 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -312.844777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.844777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.844777 (E_RNA) where: Base-Base interactions energy: -219.323 where: short stacking energy: -79.102 Base-Backbone interact. energy: -0.531 local terms energy: -92.990780 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -270.506357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.506357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.844856 (E_RNA) where: Base-Base interactions energy: -188.925 where: short stacking energy: -78.545 Base-Backbone interact. energy: -1.280 local terms energy: -80.640198 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -250.900679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.900679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.220592 (E_RNA) where: Base-Base interactions energy: -181.967 where: short stacking energy: -68.623 Base-Backbone interact. energy: -0.041 local terms energy: -69.212750 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -13.192 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -264.466669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.466669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.703739 (E_RNA) where: Base-Base interactions energy: -183.334 where: short stacking energy: -66.700 Base-Backbone interact. energy: -0.534 local terms energy: -80.835507 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -13.417 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: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -231.627248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.627248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.766419 (E_RNA) where: Base-Base interactions energy: -161.989 where: short stacking energy: -56.753 Base-Backbone interact. energy: 1.235 local terms energy: -74.011860 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -11.035 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: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -216.632584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.632584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.694451 (E_RNA) where: Base-Base interactions energy: -157.155 where: short stacking energy: -52.844 Base-Backbone interact. energy: -0.640 local terms energy: -58.900245 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -10.356 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -11.425 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: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -350.008142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.008142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.079963 (E_RNA) where: Base-Base interactions energy: -246.802 where: short stacking energy: -99.429 Base-Backbone interact. energy: -1.101 local terms energy: -102.177722 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -25.045 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: 5 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -342.534472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.534472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.618547 (E_RNA) where: Base-Base interactions energy: -244.528 where: short stacking energy: -98.771 Base-Backbone interact. energy: -0.615 local terms energy: -97.475136 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -24.376 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: 4 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -317.594235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.594235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.625432 (E_RNA) where: Base-Base interactions energy: -223.451 where: short stacking energy: -84.260 Base-Backbone interact. energy: -1.423 local terms energy: -92.751216 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -23.205 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: 3 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -290.405535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.405535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.426622 (E_RNA) where: Base-Base interactions energy: -203.647 where: short stacking energy: -79.343 Base-Backbone interact. energy: 0.738 local terms energy: -87.517679 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -272.347729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.347729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.427296 (E_RNA) where: Base-Base interactions energy: -196.292 where: short stacking energy: -69.872 Base-Backbone interact. energy: 0.466 local terms energy: -76.601344 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -10.389 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: 1 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -257.530238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.530238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.176293 (E_RNA) where: Base-Base interactions energy: -178.149 where: short stacking energy: -64.545 Base-Backbone interact. energy: -0.034 local terms energy: -79.994015 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -238.336241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.336241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.762276 (E_RNA) where: Base-Base interactions energy: -170.586 where: short stacking energy: -61.825 Base-Backbone interact. energy: -0.584 local terms energy: -67.592557 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -11.626 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: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -235.312405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.312405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.311407 (E_RNA) where: Base-Base interactions energy: -170.242 where: short stacking energy: -64.781 Base-Backbone interact. energy: -0.986 local terms energy: -68.083019 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 3.999 (S_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: 183 Temperature: 0.900000 Total energy: -339.264838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.264838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.556769 (E_RNA) where: Base-Base interactions energy: -237.236 where: short stacking energy: -101.276 Base-Backbone interact. energy: 1.308 local terms energy: -103.628464 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -24.780 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: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -325.675513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.675513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.974810 (E_RNA) where: Base-Base interactions energy: -241.597 where: short stacking energy: -97.431 Base-Backbone interact. energy: -0.323 local terms energy: -84.055003 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -321.503910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.503910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.604108 (E_RNA) where: Base-Base interactions energy: -228.189 where: short stacking energy: -92.133 Base-Backbone interact. energy: -0.507 local terms energy: -92.908111 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -19.760 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: 3 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -285.233773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.233773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.410890 (E_RNA) where: Base-Base interactions energy: -194.522 where: short stacking energy: -75.524 Base-Backbone interact. energy: -0.498 local terms energy: -90.390858 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -258.972736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.972736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.382190 (E_RNA) where: Base-Base interactions energy: -185.663 where: short stacking energy: -61.250 Base-Backbone interact. energy: 4.303 local terms energy: -78.022419 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -10.417 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -257.573384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.573384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.613433 (E_RNA) where: Base-Base interactions energy: -189.916 where: short stacking energy: -65.710 Base-Backbone interact. energy: -0.267 local terms energy: -67.430699 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -244.512011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.512011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798371 (E_RNA) where: Base-Base interactions energy: -168.896 where: short stacking energy: -68.006 Base-Backbone interact. energy: 0.006 local terms energy: -76.908212 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -9.126 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -216.308304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.308304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.985792 (E_RNA) where: Base-Base interactions energy: -154.674 where: short stacking energy: -48.526 Base-Backbone interact. energy: -0.314 local terms energy: -66.997821 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: 5.677 (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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -331.867803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.867803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.319453 (E_RNA) where: Base-Base interactions energy: -233.224 where: short stacking energy: -94.201 Base-Backbone interact. energy: -0.444 local terms energy: -98.651729 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -22.198 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: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -331.072915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.072915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.202172 (E_RNA) where: Base-Base interactions energy: -236.248 where: short stacking energy: -93.890 Base-Backbone interact. energy: -0.916 local terms energy: -94.037226 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -319.876757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.876757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.999328 (E_RNA) where: Base-Base interactions energy: -224.367 where: short stacking energy: -88.710 Base-Backbone interact. energy: 0.145 local terms energy: -95.776647 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -284.313997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.313997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.333755 (E_RNA) where: Base-Base interactions energy: -199.908 where: short stacking energy: -74.481 Base-Backbone interact. energy: -0.115 local terms energy: -84.311442 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -15.298 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: 7 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -266.823846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.823846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.071601 (E_RNA) where: Base-Base interactions energy: -193.871 where: short stacking energy: -66.053 Base-Backbone interact. energy: -0.640 local terms energy: -72.560996 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -11.609 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: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -254.998333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.998333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.137458 (E_RNA) where: Base-Base interactions energy: -182.591 where: short stacking energy: -75.518 Base-Backbone interact. energy: -0.299 local terms energy: -72.248062 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -11.266 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: 2 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -260.431343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.431343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.667486 (E_RNA) where: Base-Base interactions energy: -193.515 where: short stacking energy: -73.494 Base-Backbone interact. energy: 1.321 local terms energy: -68.474115 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -195.632355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.632355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.087185 (E_RNA) where: Base-Base interactions energy: -146.846 where: short stacking energy: -52.669 Base-Backbone interact. energy: -0.333 local terms energy: -51.908300 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -3.378 tors. eta vs tors. theta energy: -4.843 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -326.993408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.993408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.300083 (E_RNA) where: Base-Base interactions energy: -239.090 where: short stacking energy: -89.206 Base-Backbone interact. energy: -0.491 local terms energy: -87.719591 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -23.028 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: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -329.610367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.610367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.694733 (E_RNA) where: Base-Base interactions energy: -236.639 where: short stacking energy: -97.376 Base-Backbone interact. energy: -0.529 local terms energy: -92.527562 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -23.950 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: 8 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -324.345551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.345551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.411958 (E_RNA) where: Base-Base interactions energy: -240.995 where: short stacking energy: -93.460 Base-Backbone interact. energy: -0.256 local terms energy: -83.160631 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -19.226 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: 7 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -259.038038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.038038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.278360 (E_RNA) where: Base-Base interactions energy: -191.735 where: short stacking energy: -73.975 Base-Backbone interact. energy: -0.502 local terms energy: -67.040991 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -273.514830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.514830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.841667 (E_RNA) where: Base-Base interactions energy: -192.433 where: short stacking energy: -75.648 Base-Backbone interact. energy: -0.962 local terms energy: -80.446284 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -268.419000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.419000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.798168 (E_RNA) where: Base-Base interactions energy: -188.257 where: short stacking energy: -74.850 Base-Backbone interact. energy: 1.536 local terms energy: -82.077102 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -13.407 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -262.174003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.174003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.439035 (E_RNA) where: Base-Base interactions energy: -180.338 where: short stacking energy: -73.277 Base-Backbone interact. energy: -0.094 local terms energy: -82.007436 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -11.970 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -207.338978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.338978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.872074 (E_RNA) where: Base-Base interactions energy: -136.354 where: short stacking energy: -56.507 Base-Backbone interact. energy: -0.360 local terms energy: -76.157761 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -329.803044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.803044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.828769 (E_RNA) where: Base-Base interactions energy: -236.168 where: short stacking energy: -91.378 Base-Backbone interact. energy: -0.266 local terms energy: -93.394691 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -21.685 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: 186 Temperature: 0.964286 Total energy: -327.471432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.471432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.833734 (E_RNA) where: Base-Base interactions energy: -237.926 where: short stacking energy: -89.563 Base-Backbone interact. energy: 0.521 local terms energy: -90.428083 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -333.820891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.820891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.157810 (E_RNA) where: Base-Base interactions energy: -241.912 where: short stacking energy: -98.050 Base-Backbone interact. energy: -0.316 local terms energy: -91.929396 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -22.516 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: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -281.184868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.184868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.324294 (E_RNA) where: Base-Base interactions energy: -196.429 where: short stacking energy: -73.625 Base-Backbone interact. energy: -0.316 local terms energy: -84.578868 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -14.066 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: 3 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -268.286158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.286158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.133845 (E_RNA) where: Base-Base interactions energy: -195.647 where: short stacking energy: -82.199 Base-Backbone interact. energy: 0.352 local terms energy: -74.838712 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -260.398031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.398031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.784026 (E_RNA) where: Base-Base interactions energy: -181.866 where: short stacking energy: -72.285 Base-Backbone interact. energy: -1.238 local terms energy: -77.679637 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -15.438 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -254.496423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.496423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.930187 (E_RNA) where: Base-Base interactions energy: -181.331 where: short stacking energy: -74.418 Base-Backbone interact. energy: -0.326 local terms energy: -73.273265 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -13.987 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -190.526882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.526882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.017878 (E_RNA) where: Base-Base interactions energy: -126.948 where: short stacking energy: -54.984 Base-Backbone interact. energy: -0.512 local terms energy: -67.557571 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -327.388061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.388061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.457198 (E_RNA) where: Base-Base interactions energy: -235.527 where: short stacking energy: -90.468 Base-Backbone interact. energy: -0.029 local terms energy: -91.901291 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -331.629903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.629903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.977706 (E_RNA) where: Base-Base interactions energy: -247.821 where: short stacking energy: -98.402 Base-Backbone interact. energy: -0.479 local terms energy: -83.677282 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -312.985884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.985884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.006241 (E_RNA) where: Base-Base interactions energy: -229.751 where: short stacking energy: -82.110 Base-Backbone interact. energy: -0.381 local terms energy: -82.874464 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -16.653 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: 187 Temperature: 1.092857 Total energy: -279.527107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.527107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.644433 (E_RNA) where: Base-Base interactions energy: -197.940 where: short stacking energy: -68.909 Base-Backbone interact. energy: -0.964 local terms energy: -80.740254 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -14.111 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: 3 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -265.968097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.968097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.025644 (E_RNA) where: Base-Base interactions energy: -191.478 where: short stacking energy: -82.101 Base-Backbone interact. energy: 1.867 local terms energy: -76.415190 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -252.413083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.413083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.863999 (E_RNA) where: Base-Base interactions energy: -173.268 where: short stacking energy: -61.655 Base-Backbone interact. energy: -0.412 local terms energy: -79.184103 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -12.098 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: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -251.606713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.606713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.886792 (E_RNA) where: Base-Base interactions energy: -179.150 where: short stacking energy: -74.792 Base-Backbone interact. energy: 0.529 local terms energy: -73.265311 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -201.897062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.897062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.962499 (E_RNA) where: Base-Base interactions energy: -132.811 where: short stacking energy: -45.403 Base-Backbone interact. energy: 0.434 local terms energy: -71.585118 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -13.992 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: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -334.673430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.673430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.708905 (E_RNA) where: Base-Base interactions energy: -239.959 where: short stacking energy: -84.672 Base-Backbone interact. energy: -0.216 local terms energy: -94.533673 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -20.574 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: 4 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -319.725282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.725282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.779436 (E_RNA) where: Base-Base interactions energy: -226.082 where: short stacking energy: -82.534 Base-Backbone interact. energy: -0.640 local terms energy: -93.057692 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -324.891637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.891637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.980517 (E_RNA) where: Base-Base interactions energy: -228.337 where: short stacking energy: -78.734 Base-Backbone interact. energy: -0.189 local terms energy: -96.454818 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -21.675 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: 7 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -284.528834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.528834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.731878 (E_RNA) where: Base-Base interactions energy: -215.381 where: short stacking energy: -70.176 Base-Backbone interact. energy: -0.621 local terms energy: -68.729180 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -12.744 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: 2 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -265.403741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.403741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.414973 (E_RNA) where: Base-Base interactions energy: -187.442 where: short stacking energy: -73.483 Base-Backbone interact. energy: -0.363 local terms energy: -77.609768 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -11.208 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: 3 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -248.885568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.885568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.250877 (E_RNA) where: Base-Base interactions energy: -176.351 where: short stacking energy: -61.821 Base-Backbone interact. energy: -0.649 local terms energy: -72.250511 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -10.814 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -248.680824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.680824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.943542 (E_RNA) where: Base-Base interactions energy: -175.483 where: short stacking energy: -70.883 Base-Backbone interact. energy: -0.528 local terms energy: -72.933264 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -190.543702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.543702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.809528 (E_RNA) where: Base-Base interactions energy: -126.983 where: short stacking energy: -48.310 Base-Backbone interact. energy: -0.752 local terms energy: -68.074364 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -4.433 tors. eta vs tors. theta energy: -9.351 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -341.253102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.253102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.392656 (E_RNA) where: Base-Base interactions energy: -248.075 where: short stacking energy: -96.980 Base-Backbone interact. energy: -1.038 local terms energy: -92.279649 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -22.132 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: 4 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -326.111806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.111806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.135760 (E_RNA) where: Base-Base interactions energy: -237.863 where: short stacking energy: -90.919 Base-Backbone interact. energy: -0.310 local terms energy: -87.962358 where: bonds (distance) C4'-P energy: -8.054 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -21.523 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: 189 Temperature: 1.028571 Total energy: -324.056759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.056759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.077753 (E_RNA) where: Base-Base interactions energy: -246.807 where: short stacking energy: -88.150 Base-Backbone interact. energy: -1.231 local terms energy: -76.039673 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -15.770 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -282.128498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.128498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.434659 (E_RNA) where: Base-Base interactions energy: -212.268 where: short stacking energy: -73.074 Base-Backbone interact. energy: -0.043 local terms energy: -70.124586 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -8.060 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -14.090 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -269.938935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.938935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.146883 (E_RNA) where: Base-Base interactions energy: -195.335 where: short stacking energy: -73.029 Base-Backbone interact. energy: -0.428 local terms energy: -74.383166 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -13.184 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: 1 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -258.596796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.596796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.740149 (E_RNA) where: Base-Base interactions energy: -186.463 where: short stacking energy: -68.175 Base-Backbone interact. energy: -0.035 local terms energy: -72.242158 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -246.135240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.135240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.291865 (E_RNA) where: Base-Base interactions energy: -182.610 where: short stacking energy: -74.229 Base-Backbone interact. energy: -0.484 local terms energy: -63.197184 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -9.186 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: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -195.815375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.815375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.820034 (E_RNA) where: Base-Base interactions energy: -136.712 where: short stacking energy: -56.681 Base-Backbone interact. energy: -0.188 local terms energy: -62.920571 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 4.005 (S_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: 190 Temperature: 0.900000 Total energy: -349.107074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.107074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.107074 (E_RNA) where: Base-Base interactions energy: -257.850 where: short stacking energy: -106.496 Base-Backbone interact. energy: -0.226 local terms energy: -91.031506 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -22.059 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: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -332.073168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.073168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.599170 (E_RNA) where: Base-Base interactions energy: -231.512 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.121 local terms energy: -100.965737 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -323.507693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.507693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.611114 (E_RNA) where: Base-Base interactions energy: -232.194 where: short stacking energy: -92.395 Base-Backbone interact. energy: -0.299 local terms energy: -91.117919 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -22.399 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: 190 Temperature: 1.092857 Total energy: -284.634736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.634736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.741176 (E_RNA) where: Base-Base interactions energy: -203.205 where: short stacking energy: -75.719 Base-Backbone interact. energy: -0.386 local terms energy: -81.149713 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -264.249031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.249031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.512583 (E_RNA) where: Base-Base interactions energy: -197.540 where: short stacking energy: -64.841 Base-Backbone interact. energy: -1.168 local terms energy: -65.804515 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -8.594 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -18.071 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: 1 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -252.957649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.957649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.106334 (E_RNA) where: Base-Base interactions energy: -188.052 where: short stacking energy: -71.432 Base-Backbone interact. energy: -0.144 local terms energy: -64.910226 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -16.207 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: 3 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -242.003180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.003180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.098821 (E_RNA) where: Base-Base interactions energy: -168.526 where: short stacking energy: -64.579 Base-Backbone interact. energy: 0.131 local terms energy: -73.703539 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -11.268 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: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -196.857831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.857831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.911927 (E_RNA) where: Base-Base interactions energy: -138.878 where: short stacking energy: -59.172 Base-Backbone interact. energy: -0.145 local terms energy: -64.889090 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 7.054 (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: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -346.910258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.910258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.049065 (E_RNA) where: Base-Base interactions energy: -260.120 where: short stacking energy: -106.831 Base-Backbone interact. energy: 0.946 local terms energy: -87.875761 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -21.250 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: 191 Temperature: 0.964286 Total energy: -330.322284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.322284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.483486 (E_RNA) where: Base-Base interactions energy: -237.094 where: short stacking energy: -94.895 Base-Backbone interact. energy: 1.189 local terms energy: -94.578935 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -21.867 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: 191 Temperature: 1.028571 Total energy: -319.913903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.913903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.151140 (E_RNA) where: Base-Base interactions energy: -225.173 where: short stacking energy: -83.556 Base-Backbone interact. energy: 1.371 local terms energy: -96.349622 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -19.807 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: 7 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -301.099221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.099221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.268473 (E_RNA) where: Base-Base interactions energy: -216.424 where: short stacking energy: -76.413 Base-Backbone interact. energy: 0.595 local terms energy: -85.440182 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -266.361752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.361752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.782255 (E_RNA) where: Base-Base interactions energy: -182.081 where: short stacking energy: -69.058 Base-Backbone interact. energy: -1.313 local terms energy: -83.388386 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -250.423291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.423291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.874504 (E_RNA) where: Base-Base interactions energy: -182.492 where: short stacking energy: -66.532 Base-Backbone interact. energy: -1.626 local terms energy: -66.757245 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -12.734 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: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -252.525129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.525129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.762618 (E_RNA) where: Base-Base interactions energy: -181.328 where: short stacking energy: -74.290 Base-Backbone interact. energy: -1.349 local terms energy: -70.085768 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -16.563 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -202.807402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.807402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.841414 (E_RNA) where: Base-Base interactions energy: -144.115 where: short stacking energy: -56.587 Base-Backbone interact. energy: 0.633 local terms energy: -66.359461 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 7.034 (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: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -336.426160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.426160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.537144 (E_RNA) where: Base-Base interactions energy: -243.032 where: short stacking energy: -97.738 Base-Backbone interact. energy: -0.756 local terms energy: -92.748255 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -23.798 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: 192 Temperature: 0.964286 Total energy: -341.637562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.637562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.658824 (E_RNA) where: Base-Base interactions energy: -244.183 where: short stacking energy: -98.820 Base-Backbone interact. energy: -0.460 local terms energy: -97.015764 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -312.905891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.905891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.083916 (E_RNA) where: Base-Base interactions energy: -228.409 where: short stacking energy: -90.875 Base-Backbone interact. energy: -0.479 local terms energy: -84.195043 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -314.064427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.064427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.288086 (E_RNA) where: Base-Base interactions energy: -229.363 where: short stacking energy: -87.889 Base-Backbone interact. energy: 0.972 local terms energy: -85.897017 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -19.177 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: 3 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -284.089112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.089112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.387819 (E_RNA) where: Base-Base interactions energy: -196.494 where: short stacking energy: -76.262 Base-Backbone interact. energy: -1.901 local terms energy: -85.993587 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -16.408 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: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -252.578875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.578875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.280098 (E_RNA) where: Base-Base interactions energy: -176.951 where: short stacking energy: -70.639 Base-Backbone interact. energy: -0.815 local terms energy: -75.513616 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -239.204654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.204654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.451543 (E_RNA) where: Base-Base interactions energy: -169.577 where: short stacking energy: -66.266 Base-Backbone interact. energy: 0.725 local terms energy: -70.600373 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -202.289036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.289036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.401630 (E_RNA) where: Base-Base interactions energy: -142.437 where: short stacking energy: -55.852 Base-Backbone interact. energy: -0.309 local terms energy: -65.655577 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -341.527946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.527946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.529096 (E_RNA) where: Base-Base interactions energy: -247.868 where: short stacking energy: -103.442 Base-Backbone interact. energy: -0.612 local terms energy: -93.048258 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -24.942 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: 193 Temperature: 0.964286 Total energy: -335.450393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.450393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.549278 (E_RNA) where: Base-Base interactions energy: -243.838 where: short stacking energy: -94.058 Base-Backbone interact. energy: -0.233 local terms energy: -91.478224 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -22.512 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: 7 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -290.941074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.941074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.483024 (E_RNA) where: Base-Base interactions energy: -206.174 where: short stacking energy: -78.075 Base-Backbone interact. energy: -0.603 local terms energy: -84.705175 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -305.340200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.340200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.430908 (E_RNA) where: Base-Base interactions energy: -220.617 where: short stacking energy: -85.054 Base-Backbone interact. energy: -1.181 local terms energy: -83.632954 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -19.913 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: 193 Temperature: 1.157143 Total energy: -273.352723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.352723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.721831 (E_RNA) where: Base-Base interactions energy: -191.117 where: short stacking energy: -71.141 Base-Backbone interact. energy: -0.890 local terms energy: -81.715316 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -253.065493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.065493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.246841 (E_RNA) where: Base-Base interactions energy: -173.300 where: short stacking energy: -68.191 Base-Backbone interact. energy: -0.359 local terms energy: -79.587184 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -12.762 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: 2 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -243.027585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.027585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.502975 (E_RNA) where: Base-Base interactions energy: -167.790 where: short stacking energy: -65.436 Base-Backbone interact. energy: -1.227 local terms energy: -74.486346 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -206.306446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.306446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.848405 (E_RNA) where: Base-Base interactions energy: -145.902 where: short stacking energy: -57.377 Base-Backbone interact. energy: 0.551 local terms energy: -66.497971 where: bonds (distance) C4'-P energy: -6.488 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 5.542 (S_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: 194 Temperature: 0.900000 Total energy: -328.579523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.579523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.592276 (E_RNA) where: Base-Base interactions energy: -235.547 where: short stacking energy: -93.238 Base-Backbone interact. energy: 1.257 local terms energy: -94.302221 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -321.924483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.924483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.961563 (E_RNA) where: Base-Base interactions energy: -231.870 where: short stacking energy: -90.871 Base-Backbone interact. energy: 0.797 local terms energy: -90.888629 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -23.207 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: 5 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -325.274092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.274092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.344462 (E_RNA) where: Base-Base interactions energy: -235.584 where: short stacking energy: -96.599 Base-Backbone interact. energy: -0.524 local terms energy: -89.237165 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -21.627 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: 194 Temperature: 1.092857 Total energy: -296.435354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.435354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.490602 (E_RNA) where: Base-Base interactions energy: -222.289 where: short stacking energy: -87.829 Base-Backbone interact. energy: -0.479 local terms energy: -73.723293 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -8.968 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -17.639 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: 194 Temperature: 1.157143 Total energy: -257.107845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.107845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.464562 (E_RNA) where: Base-Base interactions energy: -180.198 where: short stacking energy: -68.274 Base-Backbone interact. energy: -0.686 local terms energy: -76.581156 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -15.214 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: 3 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -261.708559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.708559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.167401 (E_RNA) where: Base-Base interactions energy: -177.043 where: short stacking energy: -65.783 Base-Backbone interact. energy: -0.387 local terms energy: -84.737938 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -257.086754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.086754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.520531 (E_RNA) where: Base-Base interactions energy: -185.660 where: short stacking energy: -74.287 Base-Backbone interact. energy: -0.126 local terms energy: -73.735002 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -221.745336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.745336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.197430 (E_RNA) where: Base-Base interactions energy: -159.846 where: short stacking energy: -66.761 Base-Backbone interact. energy: -0.383 local terms energy: -64.968761 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -13.107 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -333.325143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.325143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.355786 (E_RNA) where: Base-Base interactions energy: -236.481 where: short stacking energy: -94.275 Base-Backbone interact. energy: -0.384 local terms energy: -96.490347 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -23.541 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: 5 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -341.147907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.147907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.177822 (E_RNA) where: Base-Base interactions energy: -251.193 where: short stacking energy: -95.369 Base-Backbone interact. energy: -0.221 local terms energy: -89.764265 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -323.243505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.243505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.359367 (E_RNA) where: Base-Base interactions energy: -235.261 where: short stacking energy: -90.509 Base-Backbone interact. energy: -0.201 local terms energy: -87.896792 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -292.276363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.276363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.390257 (E_RNA) where: Base-Base interactions energy: -215.598 where: short stacking energy: -79.800 Base-Backbone interact. energy: -0.825 local terms energy: -75.967088 where: bonds (distance) C4'-P energy: -7.066 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -262.225416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.225416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.266574 (E_RNA) where: Base-Base interactions energy: -178.598 where: short stacking energy: -65.222 Base-Backbone interact. energy: -0.265 local terms energy: -83.403500 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -263.016368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.016368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.175831 (E_RNA) where: Base-Base interactions energy: -187.737 where: short stacking energy: -72.379 Base-Backbone interact. energy: -0.852 local terms energy: -74.586369 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -13.813 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -244.463210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.463210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.199691 (E_RNA) where: Base-Base interactions energy: -171.143 where: short stacking energy: -65.112 Base-Backbone interact. energy: -0.191 local terms energy: -74.866314 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -14.303 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -218.977433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.977433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.661704 (E_RNA) where: Base-Base interactions energy: -158.757 where: short stacking energy: -55.352 Base-Backbone interact. energy: 0.320 local terms energy: -64.223838 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -333.461271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.461271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.711211 (E_RNA) where: Base-Base interactions energy: -235.660 where: short stacking energy: -90.851 Base-Backbone interact. energy: -0.397 local terms energy: -97.654644 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -339.366915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.366915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.641171 (E_RNA) where: Base-Base interactions energy: -249.640 where: short stacking energy: -105.697 Base-Backbone interact. energy: 1.757 local terms energy: -91.757388 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -22.928 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: 4 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -320.664714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.664714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.688601 (E_RNA) where: Base-Base interactions energy: -230.603 where: short stacking energy: -87.221 Base-Backbone interact. energy: -0.518 local terms energy: -89.567213 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -18.568 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: 7 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -318.332789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.332789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.516225 (E_RNA) where: Base-Base interactions energy: -225.340 where: short stacking energy: -88.856 Base-Backbone interact. energy: -0.266 local terms energy: -92.910037 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -21.282 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: 3 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -258.612500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.612500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.752932 (E_RNA) where: Base-Base interactions energy: -178.883 where: short stacking energy: -68.638 Base-Backbone interact. energy: 1.898 local terms energy: -81.767637 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -18.692 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: 1 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -267.849727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.849727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.879964 (E_RNA) where: Base-Base interactions energy: -187.797 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.711 local terms energy: -79.372156 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -234.324408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.324408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.846481 (E_RNA) where: Base-Base interactions energy: -161.385 where: short stacking energy: -63.728 Base-Backbone interact. energy: 0.255 local terms energy: -77.716296 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 4.522 (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: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -256.500835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.500835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.564890 (E_RNA) where: Base-Base interactions energy: -180.767 where: short stacking energy: -67.786 Base-Backbone interact. energy: -1.058 local terms energy: -74.739427 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -329.228034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.228034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.468749 (E_RNA) where: Base-Base interactions energy: -238.451 where: short stacking energy: -91.724 Base-Backbone interact. energy: -0.203 local terms energy: -90.814751 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -25.070 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: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -325.822538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.822538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.867586 (E_RNA) where: Base-Base interactions energy: -231.052 where: short stacking energy: -89.169 Base-Backbone interact. energy: -1.083 local terms energy: -93.731975 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -327.423036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.423036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.672911 (E_RNA) where: Base-Base interactions energy: -228.680 where: short stacking energy: -94.060 Base-Backbone interact. energy: -0.631 local terms energy: -98.362671 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -322.452850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.452850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.588919 (E_RNA) where: Base-Base interactions energy: -230.307 where: short stacking energy: -96.954 Base-Backbone interact. energy: -1.088 local terms energy: -91.194129 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -24.494 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: 197 Temperature: 1.157143 Total energy: -285.241589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.241589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.272283 (E_RNA) where: Base-Base interactions energy: -199.518 where: short stacking energy: -77.529 Base-Backbone interact. energy: -0.342 local terms energy: -85.412207 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -17.643 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: 1 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -262.944282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.944282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.227545 (E_RNA) where: Base-Base interactions energy: -183.262 where: short stacking energy: -69.239 Base-Backbone interact. energy: -0.545 local terms energy: -79.420315 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -11.679 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -224.773684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.773684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.780973 (E_RNA) where: Base-Base interactions energy: -154.671 where: short stacking energy: -59.006 Base-Backbone interact. energy: -2.433 local terms energy: -70.677526 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -246.222054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.222054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.357272 (E_RNA) where: Base-Base interactions energy: -181.475 where: short stacking energy: -71.088 Base-Backbone interact. energy: 1.114 local terms energy: -65.995915 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -12.306 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -338.231019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.231019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.275638 (E_RNA) where: Base-Base interactions energy: -245.934 where: short stacking energy: -99.710 Base-Backbone interact. energy: -0.235 local terms energy: -92.106881 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -28.115 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: 4 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -317.097023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.097023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.097023 (E_RNA) where: Base-Base interactions energy: -232.084 where: short stacking energy: -89.553 Base-Backbone interact. energy: -0.926 local terms energy: -84.087020 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -312.006399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.006399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.250709 (E_RNA) where: Base-Base interactions energy: -217.810 where: short stacking energy: -86.802 Base-Backbone interact. energy: -0.520 local terms energy: -93.920257 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -21.153 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: 8 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -317.465953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.465953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.622110 (E_RNA) where: Base-Base interactions energy: -224.246 where: short stacking energy: -97.418 Base-Backbone interact. energy: -0.234 local terms energy: -93.142274 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -272.544281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.544281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.551342 (E_RNA) where: Base-Base interactions energy: -183.740 where: short stacking energy: -67.487 Base-Backbone interact. energy: -0.167 local terms energy: -88.644282 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -257.856429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.856429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.151687 (E_RNA) where: Base-Base interactions energy: -182.489 where: short stacking energy: -64.488 Base-Backbone interact. energy: -0.072 local terms energy: -75.589897 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -14.593 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: 198 Temperature: 1.285714 Total energy: -252.032581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.032581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.462047 (E_RNA) where: Base-Base interactions energy: -177.637 where: short stacking energy: -67.851 Base-Backbone interact. energy: -0.928 local terms energy: -73.896959 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -15.329 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: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -200.487374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.487374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.683538 (E_RNA) where: Base-Base interactions energy: -141.884 where: short stacking energy: -49.950 Base-Backbone interact. energy: -0.171 local terms energy: -59.629173 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -4.196 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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -338.738396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.738396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.789956 (E_RNA) where: Base-Base interactions energy: -237.666 where: short stacking energy: -101.011 Base-Backbone interact. energy: -1.160 local terms energy: -99.964698 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -27.342 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: 4 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -329.228360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.228360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.378406 (E_RNA) where: Base-Base interactions energy: -231.743 where: short stacking energy: -96.568 Base-Backbone interact. energy: -1.282 local terms energy: -96.353410 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -311.190300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.190300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.393861 (E_RNA) where: Base-Base interactions energy: -224.407 where: short stacking energy: -88.582 Base-Backbone interact. energy: 0.585 local terms energy: -87.572520 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -313.560904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.560904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.625084 (E_RNA) where: Base-Base interactions energy: -230.759 where: short stacking energy: -95.897 Base-Backbone interact. energy: 1.130 local terms energy: -83.995995 where: bonds (distance) C4'-P energy: -10.457 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -22.195 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: 3 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -281.513419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.513419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.768714 (E_RNA) where: Base-Base interactions energy: -199.373 where: short stacking energy: -76.929 Base-Backbone interact. energy: -0.363 local terms energy: -82.033093 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -17.573 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: 2 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -251.676716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.676716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.847155 (E_RNA) where: Base-Base interactions energy: -179.263 where: short stacking energy: -65.277 Base-Backbone interact. energy: -1.214 local terms energy: -71.370090 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -246.168131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.168131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.606135 (E_RNA) where: Base-Base interactions energy: -190.029 where: short stacking energy: -71.400 Base-Backbone interact. energy: 1.666 local terms energy: -58.243495 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -15.169 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -214.698032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.698032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.566179 (E_RNA) where: Base-Base interactions energy: -148.677 where: short stacking energy: -51.063 Base-Backbone interact. energy: -1.514 local terms energy: -70.375571 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 5.868 (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: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -337.681728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.681728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.702952 (E_RNA) where: Base-Base interactions energy: -234.760 where: short stacking energy: -96.490 Base-Backbone interact. energy: -1.827 local terms energy: -101.115913 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -25.334 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: 4 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -321.707630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.707630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.756506 (E_RNA) where: Base-Base interactions energy: -236.565 where: short stacking energy: -87.628 Base-Backbone interact. energy: 0.762 local terms energy: -85.953407 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -318.068628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.068628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.351483 (E_RNA) where: Base-Base interactions energy: -229.743 where: short stacking energy: -92.962 Base-Backbone interact. energy: 0.283 local terms energy: -88.890881 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -19.855 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: 200 Temperature: 1.092857 Total energy: -314.116709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.116709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.211912 (E_RNA) where: Base-Base interactions energy: -234.239 where: short stacking energy: -87.371 Base-Backbone interact. energy: -0.863 local terms energy: -79.109750 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -266.992782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.992782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.333905 (E_RNA) where: Base-Base interactions energy: -185.510 where: short stacking energy: -78.847 Base-Backbone interact. energy: 0.628 local terms energy: -82.452484 where: bonds (distance) C4'-P energy: -9.567 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -18.198 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: 2 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -255.788026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.788026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.914065 (E_RNA) where: Base-Base interactions energy: -180.828 where: short stacking energy: -68.140 Base-Backbone interact. energy: 1.157 local terms energy: -76.243129 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -13.228 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: 1 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -271.479725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.479725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.667663 (E_RNA) where: Base-Base interactions energy: -198.473 where: short stacking energy: -77.995 Base-Backbone interact. energy: 4.797 local terms energy: -77.991606 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -218.793334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.793334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.581813 (E_RNA) where: Base-Base interactions energy: -155.340 where: short stacking energy: -57.210 Base-Backbone interact. energy: -0.275 local terms energy: -70.966015 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 7.788 (S_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: 201 Temperature: 0.900000 Total energy: -332.139461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.139461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.195037 (E_RNA) where: Base-Base interactions energy: -235.657 where: short stacking energy: -91.685 Base-Backbone interact. energy: -0.555 local terms energy: -95.982356 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -24.221 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: 8 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -334.574580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.574580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.684559 (E_RNA) where: Base-Base interactions energy: -236.094 where: short stacking energy: -96.573 Base-Backbone interact. energy: -0.402 local terms energy: -98.188655 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -24.285 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: 4 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -316.962173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.962173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.962173 (E_RNA) where: Base-Base interactions energy: -230.693 where: short stacking energy: -80.220 Base-Backbone interact. energy: 1.391 local terms energy: -87.660627 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -296.013779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.013779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.098818 (E_RNA) where: Base-Base interactions energy: -206.135 where: short stacking energy: -75.642 Base-Backbone interact. energy: 0.477 local terms energy: -90.441192 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -18.809 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: 201 Temperature: 1.157143 Total energy: -312.286899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.286899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.413237 (E_RNA) where: Base-Base interactions energy: -226.624 where: short stacking energy: -88.923 Base-Backbone interact. energy: -0.382 local terms energy: -85.406638 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -254.670152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.670152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.805323 (E_RNA) where: Base-Base interactions energy: -184.906 where: short stacking energy: -73.221 Base-Backbone interact. energy: -0.448 local terms energy: -69.451374 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -18.742 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: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -252.175035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.175035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.507103 (E_RNA) where: Base-Base interactions energy: -178.707 where: short stacking energy: -74.910 Base-Backbone interact. energy: -0.442 local terms energy: -73.357789 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -11.766 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -12.874 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: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -207.314884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.314884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.243164 (E_RNA) where: Base-Base interactions energy: -148.622 where: short stacking energy: -46.877 Base-Backbone interact. energy: -0.540 local terms energy: -59.081343 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.928 (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: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -335.867684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.867684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.997739 (E_RNA) where: Base-Base interactions energy: -233.861 where: short stacking energy: -89.828 Base-Backbone interact. energy: -0.815 local terms energy: -101.321651 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -334.405752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.405752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.421968 (E_RNA) where: Base-Base interactions energy: -240.570 where: short stacking energy: -101.990 Base-Backbone interact. energy: -1.055 local terms energy: -92.797225 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -22.526 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: 202 Temperature: 1.028571 Total energy: -308.528134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.528134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.608338 (E_RNA) where: Base-Base interactions energy: -218.296 where: short stacking energy: -86.886 Base-Backbone interact. energy: 1.674 local terms energy: -91.985746 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -255.958039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.958039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.554657 (E_RNA) where: Base-Base interactions energy: -184.476 where: short stacking energy: -72.358 Base-Backbone interact. energy: -0.123 local terms energy: -74.955860 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -12.362 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -288.253442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.253442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.270929 (E_RNA) where: Base-Base interactions energy: -209.875 where: short stacking energy: -79.844 Base-Backbone interact. energy: -1.377 local terms energy: -77.018793 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -287.294848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.294848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.365466 (E_RNA) where: Base-Base interactions energy: -216.358 where: short stacking energy: -81.720 Base-Backbone interact. energy: -0.104 local terms energy: -70.903244 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -20.039 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: 2 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -250.739240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.739240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.993166 (E_RNA) where: Base-Base interactions energy: -174.106 where: short stacking energy: -62.667 Base-Backbone interact. energy: -0.465 local terms energy: -76.422055 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -187.309589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.309589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.025624 (E_RNA) where: Base-Base interactions energy: -117.433 where: short stacking energy: -56.796 Base-Backbone interact. energy: -0.974 local terms energy: -77.619139 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 8.716 (S_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: 203 Temperature: 0.900000 Total energy: -335.602393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.602393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.631362 (E_RNA) where: Base-Base interactions energy: -236.572 where: short stacking energy: -95.405 Base-Backbone interact. energy: -0.745 local terms energy: -98.313493 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -344.000667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.000667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.000667 (E_RNA) where: Base-Base interactions energy: -235.123 where: short stacking energy: -94.080 Base-Backbone interact. energy: -0.715 local terms energy: -108.161999 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -303.295660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.295660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.634417 (E_RNA) where: Base-Base interactions energy: -213.594 where: short stacking energy: -86.863 Base-Backbone interact. energy: -0.166 local terms energy: -89.874196 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -20.649 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: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -292.944898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.944898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.033769 (E_RNA) where: Base-Base interactions energy: -212.834 where: short stacking energy: -87.181 Base-Backbone interact. energy: 1.230 local terms energy: -81.430292 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -18.527 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: 3 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -280.075916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.075916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.183426 (E_RNA) where: Base-Base interactions energy: -205.908 where: short stacking energy: -73.364 Base-Backbone interact. energy: 0.782 local terms energy: -75.056895 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -4.684 tors. eta vs tors. theta energy: -16.733 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: 203 Temperature: 1.221429 Total energy: -291.108453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.108453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.293610 (E_RNA) where: Base-Base interactions energy: -210.980 where: short stacking energy: -82.546 Base-Backbone interact. energy: 0.976 local terms energy: -81.288657 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -24.875 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -241.132286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.132286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.370249 (E_RNA) where: Base-Base interactions energy: -174.444 where: short stacking energy: -60.037 Base-Backbone interact. energy: -0.539 local terms energy: -66.387356 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -12.526 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: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -182.465785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.465785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.046171 (E_RNA) where: Base-Base interactions energy: -119.907 where: short stacking energy: -54.143 Base-Backbone interact. energy: -0.362 local terms energy: -67.777181 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -7.691 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -338.263450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.263450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.395518 (E_RNA) where: Base-Base interactions energy: -239.804 where: short stacking energy: -96.777 Base-Backbone interact. energy: -1.001 local terms energy: -97.589698 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -22.921 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: 5 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -321.843921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.843921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.055737 (E_RNA) where: Base-Base interactions energy: -228.195 where: short stacking energy: -92.826 Base-Backbone interact. energy: -0.372 local terms energy: -93.489102 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -24.849 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: 4 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -305.218494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.218494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.356861 (E_RNA) where: Base-Base interactions energy: -217.636 where: short stacking energy: -78.468 Base-Backbone interact. energy: 1.243 local terms energy: -88.963633 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -294.023576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.023576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.023576 (E_RNA) where: Base-Base interactions energy: -210.358 where: short stacking energy: -72.142 Base-Backbone interact. energy: -0.604 local terms energy: -83.061827 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -316.983720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.983720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.151421 (E_RNA) where: Base-Base interactions energy: -217.708 where: short stacking energy: -87.060 Base-Backbone interact. energy: 0.414 local terms energy: -99.857458 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -23.566 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: 3 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -264.461457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.461457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.784835 (E_RNA) where: Base-Base interactions energy: -187.012 where: short stacking energy: -69.025 Base-Backbone interact. energy: -1.338 local terms energy: -76.434384 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -245.852599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.852599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.911265 (E_RNA) where: Base-Base interactions energy: -172.597 where: short stacking energy: -62.042 Base-Backbone interact. energy: -0.517 local terms energy: -72.797453 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -11.320 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -166.863617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.863617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.372425 (E_RNA) where: Base-Base interactions energy: -114.681 where: short stacking energy: -49.934 Base-Backbone interact. energy: -0.289 local terms energy: -54.402500 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 2.509 (S_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: 205 Temperature: 0.900000 Total energy: -344.326174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.326174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.443787 (E_RNA) where: Base-Base interactions energy: -249.677 where: short stacking energy: -100.649 Base-Backbone interact. energy: -0.773 local terms energy: -93.993617 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -22.202 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: 4 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -313.883891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.883891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.897043 (E_RNA) where: Base-Base interactions energy: -226.860 where: short stacking energy: -76.610 Base-Backbone interact. energy: -0.363 local terms energy: -86.673655 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -19.321 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: 5 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -308.500155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.500155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.859998 (E_RNA) where: Base-Base interactions energy: -218.786 where: short stacking energy: -89.848 Base-Backbone interact. energy: -0.264 local terms energy: -89.809521 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -310.255325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.255325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.544487 (E_RNA) where: Base-Base interactions energy: -223.859 where: short stacking energy: -85.253 Base-Backbone interact. energy: -0.388 local terms energy: -86.297230 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -21.100 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: 1 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -277.494997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.494997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.627979 (E_RNA) where: Base-Base interactions energy: -204.239 where: short stacking energy: -78.913 Base-Backbone interact. energy: -0.848 local terms energy: -72.540723 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -269.959629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.959629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.072654 (E_RNA) where: Base-Base interactions energy: -203.216 where: short stacking energy: -76.604 Base-Backbone interact. energy: -1.153 local terms energy: -65.703954 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -11.207 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: 205 Temperature: 1.285714 Total energy: -244.657812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.657812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.823842 (E_RNA) where: Base-Base interactions energy: -166.445 where: short stacking energy: -64.195 Base-Backbone interact. energy: -0.450 local terms energy: -77.928459 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -13.191 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: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -173.962420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.962420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.306724 (E_RNA) where: Base-Base interactions energy: -118.024 where: short stacking energy: -43.903 Base-Backbone interact. energy: 0.491 local terms energy: -61.773618 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -10.382 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -5.302 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: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -314.181265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.181265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.307811 (E_RNA) where: Base-Base interactions energy: -230.168 where: short stacking energy: -86.155 Base-Backbone interact. energy: -0.344 local terms energy: -83.795583 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -21.212 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: 8 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -332.064636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.064636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.192811 (E_RNA) where: Base-Base interactions energy: -237.556 where: short stacking energy: -93.668 Base-Backbone interact. energy: -1.326 local terms energy: -93.310636 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -22.646 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: 206 Temperature: 1.028571 Total energy: -312.151619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.151619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.330080 (E_RNA) where: Base-Base interactions energy: -215.490 where: short stacking energy: -92.703 Base-Backbone interact. energy: 2.334 local terms energy: -99.174526 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -313.190379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.190379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.194703 (E_RNA) where: Base-Base interactions energy: -228.957 where: short stacking energy: -85.163 Base-Backbone interact. energy: -0.322 local terms energy: -83.915888 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -270.403729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.403729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.218664 (E_RNA) where: Base-Base interactions energy: -183.205 where: short stacking energy: -74.354 Base-Backbone interact. energy: -0.386 local terms energy: -87.627773 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -271.310383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.310383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.656510 (E_RNA) where: Base-Base interactions energy: -190.068 where: short stacking energy: -76.400 Base-Backbone interact. energy: 1.012 local terms energy: -82.600652 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -190.458280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.458280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.876221 (E_RNA) where: Base-Base interactions energy: -132.610 where: short stacking energy: -52.991 Base-Backbone interact. energy: 0.460 local terms energy: -64.726120 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -230.949135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.949135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.377803 (E_RNA) where: Base-Base interactions energy: -157.960 where: short stacking energy: -57.078 Base-Backbone interact. energy: -0.340 local terms energy: -73.078366 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -10.683 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: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -324.840528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.840528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.840528 (E_RNA) where: Base-Base interactions energy: -224.788 where: short stacking energy: -90.592 Base-Backbone interact. energy: -0.253 local terms energy: -99.799718 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -334.683526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.683526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.808802 (E_RNA) where: Base-Base interactions energy: -250.215 where: short stacking energy: -100.842 Base-Backbone interact. energy: -0.229 local terms energy: -84.364512 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -310.856703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.856703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.995184 (E_RNA) where: Base-Base interactions energy: -221.132 where: short stacking energy: -85.016 Base-Backbone interact. energy: 1.116 local terms energy: -90.979512 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -312.546645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.546645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.759390 (E_RNA) where: Base-Base interactions energy: -234.550 where: short stacking energy: -93.288 Base-Backbone interact. energy: -0.776 local terms energy: -77.433005 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -259.913569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.913569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.379041 (E_RNA) where: Base-Base interactions energy: -178.568 where: short stacking energy: -71.799 Base-Backbone interact. energy: -0.530 local terms energy: -81.280637 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -280.145353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.145353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.702745 (E_RNA) where: Base-Base interactions energy: -202.205 where: short stacking energy: -82.687 Base-Backbone interact. energy: -0.395 local terms energy: -78.103163 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -9.382 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -199.753320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.753320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.052960 (E_RNA) where: Base-Base interactions energy: -135.710 where: short stacking energy: -59.018 Base-Backbone interact. energy: -0.368 local terms energy: -68.975011 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -229.610257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.610257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.674373 (E_RNA) where: Base-Base interactions energy: -171.442 where: short stacking energy: -64.212 Base-Backbone interact. energy: -0.668 local terms energy: -57.564727 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -342.749459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.749459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.837777 (E_RNA) where: Base-Base interactions energy: -251.395 where: short stacking energy: -100.322 Base-Backbone interact. energy: 0.640 local terms energy: -92.082685 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -319.249643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.249643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.535590 (E_RNA) where: Base-Base interactions energy: -221.062 where: short stacking energy: -92.308 Base-Backbone interact. energy: -0.854 local terms energy: -97.619700 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -23.868 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: 208 Temperature: 1.028571 Total energy: -322.903952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.903952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.210889 (E_RNA) where: Base-Base interactions energy: -225.309 where: short stacking energy: -90.612 Base-Backbone interact. energy: 1.197 local terms energy: -99.098932 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -27.391 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: 7 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -302.699321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.699321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.806013 (E_RNA) where: Base-Base interactions energy: -210.919 where: short stacking energy: -73.570 Base-Backbone interact. energy: -0.286 local terms energy: -91.601376 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -294.508708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.508708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.105857 (E_RNA) where: Base-Base interactions energy: -207.825 where: short stacking energy: -72.865 Base-Backbone interact. energy: -0.580 local terms energy: -86.700457 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -14.974 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: 3 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -241.622411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.622411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.685547 (E_RNA) where: Base-Base interactions energy: -179.103 where: short stacking energy: -65.801 Base-Backbone interact. energy: 0.932 local terms energy: -68.514201 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 5.063 (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: 208 Temperature: 1.285714 Total energy: -225.853802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.853802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.162267 (E_RNA) where: Base-Base interactions energy: -153.346 where: short stacking energy: -49.911 Base-Backbone interact. energy: 0.484 local terms energy: -73.300771 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -197.572182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.572182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.220267 (E_RNA) where: Base-Base interactions energy: -147.104 where: short stacking energy: -63.680 Base-Backbone interact. energy: 1.540 local terms energy: -64.656420 where: bonds (distance) C4'-P energy: -7.942 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 12.648 (S_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: -343.649859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.649859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.726237 (E_RNA) where: Base-Base interactions energy: -246.003 where: short stacking energy: -95.219 Base-Backbone interact. energy: -0.390 local terms energy: -97.332921 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -23.175 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: 209 Temperature: 0.964286 Total energy: -330.908851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.908851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.924185 (E_RNA) where: Base-Base interactions energy: -234.044 where: short stacking energy: -92.912 Base-Backbone interact. energy: -0.188 local terms energy: -96.691844 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -24.783 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: 209 Temperature: 1.028571 Total energy: -313.932570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.932570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.088667 (E_RNA) where: Base-Base interactions energy: -221.580 where: short stacking energy: -83.953 Base-Backbone interact. energy: -0.445 local terms energy: -92.063512 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -19.599 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: 7 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -308.151528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.151528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.251899 (E_RNA) where: Base-Base interactions energy: -217.203 where: short stacking energy: -85.013 Base-Backbone interact. energy: 0.216 local terms energy: -91.264660 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -293.959623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.959623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.959623 (E_RNA) where: Base-Base interactions energy: -220.391 where: short stacking energy: -76.349 Base-Backbone interact. energy: -0.632 local terms energy: -72.936902 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -247.529692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.529692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.746705 (E_RNA) where: Base-Base interactions energy: -173.917 where: short stacking energy: -72.279 Base-Backbone interact. energy: 0.733 local terms energy: -77.562682 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -17.730 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: 2 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -227.742206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.742206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.098187 (E_RNA) where: Base-Base interactions energy: -167.702 where: short stacking energy: -64.098 Base-Backbone interact. energy: 0.790 local terms energy: -61.185756 where: bonds (distance) C4'-P energy: -7.668 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -10.691 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: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -201.030887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.030887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.189659 (E_RNA) where: Base-Base interactions energy: -145.126 where: short stacking energy: -61.698 Base-Backbone interact. energy: -0.064 local terms energy: -62.999448 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -10.158 Dist. restrs. and SS energy: 7.159 (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: 210 Temperature: 0.900000 Total energy: -340.021325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.021325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.085789 (E_RNA) where: Base-Base interactions energy: -247.271 where: short stacking energy: -101.705 Base-Backbone interact. energy: -0.391 local terms energy: -92.423741 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -22.996 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: 5 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -314.196158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.196158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.220126 (E_RNA) where: Base-Base interactions energy: -226.728 where: short stacking energy: -85.453 Base-Backbone interact. energy: -1.325 local terms energy: -86.167074 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -23.962 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: 7 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -319.358034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.358034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.741109 (E_RNA) where: Base-Base interactions energy: -226.654 where: short stacking energy: -91.900 Base-Backbone interact. energy: -0.267 local terms energy: -92.820332 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -312.673928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.673928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.732377 (E_RNA) where: Base-Base interactions energy: -219.041 where: short stacking energy: -79.855 Base-Backbone interact. energy: -0.520 local terms energy: -93.171139 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -260.862140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.862140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.337698 (E_RNA) where: Base-Base interactions energy: -179.478 where: short stacking energy: -61.572 Base-Backbone interact. energy: 1.152 local terms energy: -83.011783 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -14.950 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: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -299.238005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.238005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.266576 (E_RNA) where: Base-Base interactions energy: -217.076 where: short stacking energy: -88.559 Base-Backbone interact. energy: 1.736 local terms energy: -83.926730 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -18.256 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: 210 Temperature: 1.285714 Total energy: -237.586469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.586469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.801079 (E_RNA) where: Base-Base interactions energy: -166.396 where: short stacking energy: -60.303 Base-Backbone interact. energy: -1.031 local terms energy: -70.374076 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -7.654 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: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -209.667446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.667446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.463662 (E_RNA) where: Base-Base interactions energy: -150.528 where: short stacking energy: -61.041 Base-Backbone interact. energy: -0.345 local terms energy: -62.590454 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -10.285 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -9.453 Dist. restrs. and SS energy: 3.796 (S_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: -333.081182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.081182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.082185 (E_RNA) where: Base-Base interactions energy: -240.852 where: short stacking energy: -95.082 Base-Backbone interact. energy: -0.406 local terms energy: -91.823722 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -24.218 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: 7 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -326.448100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.448100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.513743 (E_RNA) where: Base-Base interactions energy: -239.844 where: short stacking energy: -94.344 Base-Backbone interact. energy: -0.652 local terms energy: -86.017695 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -21.842 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: 211 Temperature: 1.028571 Total energy: -318.054989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.054989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.127566 (E_RNA) where: Base-Base interactions energy: -223.568 where: short stacking energy: -79.875 Base-Backbone interact. energy: -0.834 local terms energy: -93.725655 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -22.633 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: 4 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -300.889160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.889160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.615674 (E_RNA) where: Base-Base interactions energy: -211.041 where: short stacking energy: -78.868 Base-Backbone interact. energy: 0.209 local terms energy: -90.783634 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -292.365975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.365975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.505218 (E_RNA) where: Base-Base interactions energy: -205.078 where: short stacking energy: -79.981 Base-Backbone interact. energy: 0.414 local terms energy: -87.841346 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -241.083733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.083733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.324802 (E_RNA) where: Base-Base interactions energy: -172.981 where: short stacking energy: -64.587 Base-Backbone interact. energy: -0.247 local terms energy: -68.096192 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -290.264828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.264828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.305722 (E_RNA) where: Base-Base interactions energy: -208.511 where: short stacking energy: -81.289 Base-Backbone interact. energy: -0.752 local terms energy: -81.042517 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -230.706929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.706929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.391358 (E_RNA) where: Base-Base interactions energy: -153.636 where: short stacking energy: -60.333 Base-Backbone interact. energy: 0.153 local terms energy: -84.908459 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -14.932 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: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -348.060679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.060679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.088271 (E_RNA) where: Base-Base interactions energy: -252.641 where: short stacking energy: -100.956 Base-Backbone interact. energy: -0.219 local terms energy: -95.228306 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -24.477 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: 7 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -333.229546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.229546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.229546 (E_RNA) where: Base-Base interactions energy: -238.248 where: short stacking energy: -89.777 Base-Backbone interact. energy: -0.164 local terms energy: -94.817795 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -332.260430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.260430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.297425 (E_RNA) where: Base-Base interactions energy: -244.890 where: short stacking energy: -92.397 Base-Backbone interact. energy: -0.774 local terms energy: -86.633431 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -25.551 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: 212 Temperature: 1.092857 Total energy: -298.717553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.717553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.758475 (E_RNA) where: Base-Base interactions energy: -207.530 where: short stacking energy: -74.607 Base-Backbone interact. energy: -1.874 local terms energy: -89.353860 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -308.662559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.662559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.779852 (E_RNA) where: Base-Base interactions energy: -225.784 where: short stacking energy: -80.997 Base-Backbone interact. energy: 1.345 local terms energy: -84.341749 where: bonds (distance) C4'-P energy: -9.087 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -23.432 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: 2 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -249.367888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.367888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.378825 (E_RNA) where: Base-Base interactions energy: -168.231 where: short stacking energy: -62.893 Base-Backbone interact. energy: -0.594 local terms energy: -80.553958 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -289.095952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.095952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.291728 (E_RNA) where: Base-Base interactions energy: -208.114 where: short stacking energy: -78.992 Base-Backbone interact. energy: 1.869 local terms energy: -83.046350 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -218.790476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.790476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.327101 (E_RNA) where: Base-Base interactions energy: -160.466 where: short stacking energy: -65.830 Base-Backbone interact. energy: -1.001 local terms energy: -67.860294 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 10.537 (S_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: -349.124823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.124823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.299095 (E_RNA) where: Base-Base interactions energy: -253.910 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.757 local terms energy: -94.632490 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -24.573 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: 213 Temperature: 0.964286 Total energy: -326.908125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.908125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.045850 (E_RNA) where: Base-Base interactions energy: -222.522 where: short stacking energy: -90.121 Base-Backbone interact. energy: -1.633 local terms energy: -102.891257 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -27.264 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: 7 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -331.571436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.571436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.589718 (E_RNA) where: Base-Base interactions energy: -229.380 where: short stacking energy: -88.405 Base-Backbone interact. energy: -0.813 local terms energy: -101.396141 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -22.191 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: 3 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -288.506663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.506663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.533250 (E_RNA) where: Base-Base interactions energy: -202.945 where: short stacking energy: -76.144 Base-Backbone interact. energy: 0.820 local terms energy: -86.408745 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -19.550 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: 4 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -299.655211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.655211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.715430 (E_RNA) where: Base-Base interactions energy: -214.329 where: short stacking energy: -77.773 Base-Backbone interact. energy: -0.780 local terms energy: -84.605880 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -281.526559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.526559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.636144 (E_RNA) where: Base-Base interactions energy: -208.504 where: short stacking energy: -70.394 Base-Backbone interact. energy: 1.414 local terms energy: -74.546489 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -242.032686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.032686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.449018 (E_RNA) where: Base-Base interactions energy: -176.045 where: short stacking energy: -78.139 Base-Backbone interact. energy: -0.170 local terms energy: -66.234513 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -195.153585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.153585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.850980 (E_RNA) where: Base-Base interactions energy: -129.865 where: short stacking energy: -57.410 Base-Backbone interact. energy: -0.615 local terms energy: -72.371907 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -10.715 Dist. restrs. and SS energy: 7.697 (S_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: 214 Temperature: 0.900000 Total energy: -336.761714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.761714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.989157 (E_RNA) where: Base-Base interactions energy: -243.829 where: short stacking energy: -98.244 Base-Backbone interact. energy: -0.529 local terms energy: -92.631164 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -318.778301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.778301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.887244 (E_RNA) where: Base-Base interactions energy: -233.714 where: short stacking energy: -83.485 Base-Backbone interact. energy: 0.374 local terms energy: -85.547881 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -24.154 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: 214 Temperature: 1.028571 Total energy: -323.768565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.768565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.890133 (E_RNA) where: Base-Base interactions energy: -229.101 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.851 local terms energy: -93.938731 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -296.595774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.595774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.709743 (E_RNA) where: Base-Base interactions energy: -202.543 where: short stacking energy: -81.120 Base-Backbone interact. energy: -1.086 local terms energy: -93.080728 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -21.073 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: 4 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -299.051618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.051618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.059906 (E_RNA) where: Base-Base interactions energy: -209.847 where: short stacking energy: -69.867 Base-Backbone interact. energy: -1.346 local terms energy: -87.867012 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -16.873 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: 1 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -291.956473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.956473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.018542 (E_RNA) where: Base-Base interactions energy: -215.550 where: short stacking energy: -73.216 Base-Backbone interact. energy: 0.343 local terms energy: -76.811407 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -15.794 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: 214 Temperature: 1.285714 Total energy: -250.554486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.554486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.849091 (E_RNA) where: Base-Base interactions energy: -184.958 where: short stacking energy: -66.647 Base-Backbone interact. energy: -0.489 local terms energy: -65.402643 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -192.751852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.751852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.043165 (E_RNA) where: Base-Base interactions energy: -120.525 where: short stacking energy: -48.217 Base-Backbone interact. energy: -0.448 local terms energy: -78.070329 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 6.291 (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: 215 Temperature: 0.900000 Total energy: -333.377223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.377223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.490976 (E_RNA) where: Base-Base interactions energy: -234.145 where: short stacking energy: -92.522 Base-Backbone interact. energy: -1.462 local terms energy: -97.883815 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -326.250128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.250128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.307551 (E_RNA) where: Base-Base interactions energy: -235.616 where: short stacking energy: -95.776 Base-Backbone interact. energy: -0.398 local terms energy: -90.293753 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -14.583 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: 215 Temperature: 1.028571 Total energy: -317.502601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.502601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.612194 (E_RNA) where: Base-Base interactions energy: -222.899 where: short stacking energy: -89.098 Base-Backbone interact. energy: -0.393 local terms energy: -94.320018 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -24.189 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: 4 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -303.673522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.673522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.806016 (E_RNA) where: Base-Base interactions energy: -223.706 where: short stacking energy: -81.673 Base-Backbone interact. energy: 3.350 local terms energy: -83.450402 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -284.041014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.041014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.063935 (E_RNA) where: Base-Base interactions energy: -199.703 where: short stacking energy: -80.597 Base-Backbone interact. energy: -0.093 local terms energy: -84.268658 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -15.766 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: 1 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -281.742400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.742400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.004603 (E_RNA) where: Base-Base interactions energy: -210.623 where: short stacking energy: -85.076 Base-Backbone interact. energy: 0.283 local terms energy: -71.663707 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -10.871 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -266.625937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.625937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.715018 (E_RNA) where: Base-Base interactions energy: -194.274 where: short stacking energy: -72.798 Base-Backbone interact. energy: 0.446 local terms energy: -72.887734 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -16.488 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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -179.505239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.505239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.955704 (E_RNA) where: Base-Base interactions energy: -120.603 where: short stacking energy: -43.817 Base-Backbone interact. energy: -1.648 local terms energy: -62.704496 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -13.339 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -332.492218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.492218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.515339 (E_RNA) where: Base-Base interactions energy: -230.002 where: short stacking energy: -90.244 Base-Backbone interact. energy: 0.674 local terms energy: -103.186742 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -22.447 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: 8 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -333.664593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.664593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.736289 (E_RNA) where: Base-Base interactions energy: -242.492 where: short stacking energy: -89.572 Base-Backbone interact. energy: -0.152 local terms energy: -91.092074 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -18.993 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: 5 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -321.413277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.413277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.502069 (E_RNA) where: Base-Base interactions energy: -224.449 where: short stacking energy: -85.086 Base-Backbone interact. energy: -1.261 local terms energy: -95.791990 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -23.634 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: 4 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -288.912878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.912878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.920972 (E_RNA) where: Base-Base interactions energy: -206.003 where: short stacking energy: -73.409 Base-Backbone interact. energy: -0.115 local terms energy: -82.803593 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -307.285948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.285948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.354960 (E_RNA) where: Base-Base interactions energy: -218.411 where: short stacking energy: -83.350 Base-Backbone interact. energy: -0.411 local terms energy: -88.533609 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -19.663 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: 3 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -261.798992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.798992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.055409 (E_RNA) where: Base-Base interactions energy: -185.074 where: short stacking energy: -68.712 Base-Backbone interact. energy: -1.105 local terms energy: -75.875937 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -16.524 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: 2 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -268.687811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.687811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.688733 (E_RNA) where: Base-Base interactions energy: -200.379 where: short stacking energy: -69.440 Base-Backbone interact. energy: -0.471 local terms energy: -67.839128 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -14.997 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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -187.185529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.185529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.593541 (E_RNA) where: Base-Base interactions energy: -123.819 where: short stacking energy: -50.851 Base-Backbone interact. energy: -0.633 local terms energy: -73.142108 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -16.335 Dist. restrs. and SS energy: 10.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -331.381908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.381908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.628507 (E_RNA) where: Base-Base interactions energy: -230.966 where: short stacking energy: -91.017 Base-Backbone interact. energy: -0.519 local terms energy: -100.143329 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -324.380851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.380851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.386180 (E_RNA) where: Base-Base interactions energy: -236.941 where: short stacking energy: -92.192 Base-Backbone interact. energy: 0.542 local terms energy: -87.987371 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -22.831 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: 5 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -329.637105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.637105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.756501 (E_RNA) where: Base-Base interactions energy: -230.051 where: short stacking energy: -100.398 Base-Backbone interact. energy: -0.477 local terms energy: -99.228317 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -25.375 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: 1 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -294.057042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.057042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.057916 (E_RNA) where: Base-Base interactions energy: -215.813 where: short stacking energy: -88.795 Base-Backbone interact. energy: 4.648 local terms energy: -82.892670 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -19.420 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: 4 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -304.875796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.875796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.144838 (E_RNA) where: Base-Base interactions energy: -217.442 where: short stacking energy: -80.572 Base-Backbone interact. energy: -0.446 local terms energy: -87.257394 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -265.443132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.443132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.497863 (E_RNA) where: Base-Base interactions energy: -198.790 where: short stacking energy: -70.346 Base-Backbone interact. energy: -0.650 local terms energy: -66.058278 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -11.593 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: 217 Temperature: 1.285714 Total energy: -258.935451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.935451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.368869 (E_RNA) where: Base-Base interactions energy: -180.653 where: short stacking energy: -68.731 Base-Backbone interact. energy: 0.967 local terms energy: -79.682869 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -14.474 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -197.393337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.393337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.352691 (E_RNA) where: Base-Base interactions energy: -129.952 where: short stacking energy: -56.289 Base-Backbone interact. energy: -0.653 local terms energy: -73.748451 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 6.959 (S_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: 218 Temperature: 0.900000 Total energy: -338.875075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.875075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.960387 (E_RNA) where: Base-Base interactions energy: -242.012 where: short stacking energy: -88.488 Base-Backbone interact. energy: -0.707 local terms energy: -96.240933 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -22.084 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: 218 Temperature: 0.964286 Total energy: -332.468765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.468765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.591326 (E_RNA) where: Base-Base interactions energy: -233.647 where: short stacking energy: -93.552 Base-Backbone interact. energy: 0.022 local terms energy: -98.966007 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -313.860063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.860063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.930032 (E_RNA) where: Base-Base interactions energy: -221.556 where: short stacking energy: -88.426 Base-Backbone interact. energy: -1.026 local terms energy: -91.348265 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -24.688 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: 1 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -306.670143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.670143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.899005 (E_RNA) where: Base-Base interactions energy: -224.925 where: short stacking energy: -84.307 Base-Backbone interact. energy: -0.608 local terms energy: -81.365838 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -23.450 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: 218 Temperature: 1.157143 Total energy: -294.117173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.117173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.670445 (E_RNA) where: Base-Base interactions energy: -211.031 where: short stacking energy: -83.583 Base-Backbone interact. energy: 0.946 local terms energy: -84.584843 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -17.312 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: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -258.310255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.310255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.329893 (E_RNA) where: Base-Base interactions energy: -184.234 where: short stacking energy: -66.821 Base-Backbone interact. energy: -0.593 local terms energy: -73.502310 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -10.819 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: 6 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -211.661460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.661460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.703683 (E_RNA) where: Base-Base interactions energy: -151.486 where: short stacking energy: -58.216 Base-Backbone interact. energy: -0.099 local terms energy: -67.119118 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -220.222504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.222504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.690562 (E_RNA) where: Base-Base interactions energy: -155.055 where: short stacking energy: -58.692 Base-Backbone interact. energy: 5.510 local terms energy: -73.145725 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -9.606 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: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -348.865402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.865402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.914011 (E_RNA) where: Base-Base interactions energy: -247.234 where: short stacking energy: -97.932 Base-Backbone interact. energy: 0.248 local terms energy: -101.928029 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -22.366 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: 5 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -340.865040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.865040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.938273 (E_RNA) where: Base-Base interactions energy: -243.695 where: short stacking energy: -100.457 Base-Backbone interact. energy: -1.116 local terms energy: -96.127674 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -26.088 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: 219 Temperature: 1.028571 Total energy: -313.549402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.549402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.559406 (E_RNA) where: Base-Base interactions energy: -219.238 where: short stacking energy: -83.825 Base-Backbone interact. energy: -0.177 local terms energy: -94.144829 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -296.782252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.782252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.361021 (E_RNA) where: Base-Base interactions energy: -210.430 where: short stacking energy: -81.832 Base-Backbone interact. energy: -0.617 local terms energy: -86.313396 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -16.923 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: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -315.914063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.914063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.113589 (E_RNA) where: Base-Base interactions energy: -219.161 where: short stacking energy: -85.577 Base-Backbone interact. energy: -0.492 local terms energy: -96.460980 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -262.053467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.053467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.382352 (E_RNA) where: Base-Base interactions energy: -186.005 where: short stacking energy: -64.966 Base-Backbone interact. energy: -0.303 local terms energy: -76.074627 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -15.281 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: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -221.564505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.564505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.197952 (E_RNA) where: Base-Base interactions energy: -148.115 where: short stacking energy: -58.417 Base-Backbone interact. energy: -0.391 local terms energy: -79.692625 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -219.386087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.386087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.273691 (E_RNA) where: Base-Base interactions energy: -155.511 where: short stacking energy: -62.131 Base-Backbone interact. energy: -0.438 local terms energy: -64.325364 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -331.742515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.742515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.912103 (E_RNA) where: Base-Base interactions energy: -239.367 where: short stacking energy: -98.944 Base-Backbone interact. energy: -1.118 local terms energy: -91.427326 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -21.852 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: 220 Temperature: 0.964286 Total energy: -329.692944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.692944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.778301 (E_RNA) where: Base-Base interactions energy: -242.607 where: short stacking energy: -99.224 Base-Backbone interact. energy: -0.274 local terms energy: -86.897532 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -320.134423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.134423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.315386 (E_RNA) where: Base-Base interactions energy: -228.498 where: short stacking energy: -94.768 Base-Backbone interact. energy: 0.619 local terms energy: -92.436584 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -24.970 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: 4 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -309.451571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.451571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.525145 (E_RNA) where: Base-Base interactions energy: -225.593 where: short stacking energy: -81.732 Base-Backbone interact. energy: -0.627 local terms energy: -83.304786 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -312.852274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.852274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.028175 (E_RNA) where: Base-Base interactions energy: -219.389 where: short stacking energy: -91.110 Base-Backbone interact. energy: 0.006 local terms energy: -93.644441 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -247.853102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.853102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.864927 (E_RNA) where: Base-Base interactions energy: -181.585 where: short stacking energy: -61.574 Base-Backbone interact. energy: -1.468 local terms energy: -64.811944 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -235.624881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.624881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.770560 (E_RNA) where: Base-Base interactions energy: -171.081 where: short stacking energy: -61.984 Base-Backbone interact. energy: -0.707 local terms energy: -63.982504 where: bonds (distance) C4'-P energy: -7.181 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -4.223 tors. eta vs tors. theta energy: -11.589 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: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -207.129352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.129352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.014285 (E_RNA) where: Base-Base interactions energy: -142.089 where: short stacking energy: -53.949 Base-Backbone interact. energy: -0.559 local terms energy: -66.366365 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -5.903 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -338.566408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.566408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.792974 (E_RNA) where: Base-Base interactions energy: -250.805 where: short stacking energy: -100.270 Base-Backbone interact. energy: -0.886 local terms energy: -87.102216 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -340.361877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.361877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.561759 (E_RNA) where: Base-Base interactions energy: -251.745 where: short stacking energy: -98.766 Base-Backbone interact. energy: -0.002 local terms energy: -88.814624 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -321.736684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.736684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.736684 (E_RNA) where: Base-Base interactions energy: -230.971 where: short stacking energy: -91.402 Base-Backbone interact. energy: -1.215 local terms energy: -89.550140 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -329.418167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.418167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.455987 (E_RNA) where: Base-Base interactions energy: -233.911 where: short stacking energy: -101.551 Base-Backbone interact. energy: -0.699 local terms energy: -94.846437 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -28.184 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: 221 Temperature: 1.157143 Total energy: -307.224295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.224295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.228581 (E_RNA) where: Base-Base interactions energy: -224.236 where: short stacking energy: -86.905 Base-Backbone interact. energy: -0.529 local terms energy: -82.464324 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -263.400533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.400533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.691997 (E_RNA) where: Base-Base interactions energy: -192.330 where: short stacking energy: -79.468 Base-Backbone interact. energy: -0.506 local terms energy: -70.855566 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -10.127 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -16.583 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: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -250.387545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.387545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.494004 (E_RNA) where: Base-Base interactions energy: -176.889 where: short stacking energy: -73.468 Base-Backbone interact. energy: 1.048 local terms energy: -74.653060 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -222.747441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.747441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.668815 (E_RNA) where: Base-Base interactions energy: -155.052 where: short stacking energy: -53.933 Base-Backbone interact. energy: -0.313 local terms energy: -68.304619 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.921 (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: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -331.780775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.780775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.845020 (E_RNA) where: Base-Base interactions energy: -233.381 where: short stacking energy: -92.600 Base-Backbone interact. energy: -0.006 local terms energy: -98.457723 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -22.921 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: 5 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -327.981836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.981836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.991750 (E_RNA) where: Base-Base interactions energy: -240.237 where: short stacking energy: -96.719 Base-Backbone interact. energy: -0.552 local terms energy: -87.201944 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -318.202127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.202127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.335157 (E_RNA) where: Base-Base interactions energy: -219.790 where: short stacking energy: -85.590 Base-Backbone interact. energy: -0.620 local terms energy: -97.925424 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -21.525 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: 222 Temperature: 1.092857 Total energy: -302.353494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.353494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.625427 (E_RNA) where: Base-Base interactions energy: -216.105 where: short stacking energy: -74.944 Base-Backbone interact. energy: -0.198 local terms energy: -86.321948 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -20.911 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: 222 Temperature: 1.157143 Total energy: -306.838403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.838403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.939531 (E_RNA) where: Base-Base interactions energy: -214.515 where: short stacking energy: -80.305 Base-Backbone interact. energy: -0.723 local terms energy: -91.701750 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -24.110 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: 2 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -266.600030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.600030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.714211 (E_RNA) where: Base-Base interactions energy: -206.089 where: short stacking energy: -72.638 Base-Backbone interact. energy: -1.237 local terms energy: -59.387408 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -10.230 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -213.184779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.184779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.069592 (E_RNA) where: Base-Base interactions energy: -149.867 where: short stacking energy: -48.941 Base-Backbone interact. energy: -0.066 local terms energy: -70.136053 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 6.885 (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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -223.673872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.673872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.328876 (E_RNA) where: Base-Base interactions energy: -160.006 where: short stacking energy: -59.441 Base-Backbone interact. energy: -1.100 local terms energy: -65.222400 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -8.050 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -343.544776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.544776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.546050 (E_RNA) where: Base-Base interactions energy: -252.546 where: short stacking energy: -98.664 Base-Backbone interact. energy: -0.808 local terms energy: -90.192969 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -24.807 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: 223 Temperature: 0.964286 Total energy: -330.036331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.036331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.036331 (E_RNA) where: Base-Base interactions energy: -229.329 where: short stacking energy: -88.096 Base-Backbone interact. energy: -0.460 local terms energy: -100.247120 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -318.059440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.059440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.345453 (E_RNA) where: Base-Base interactions energy: -218.586 where: short stacking energy: -96.117 Base-Backbone interact. energy: -0.842 local terms energy: -98.917201 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -22.563 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: 223 Temperature: 1.092857 Total energy: -298.963498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.963498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.146784 (E_RNA) where: Base-Base interactions energy: -211.662 where: short stacking energy: -76.936 Base-Backbone interact. energy: -0.569 local terms energy: -86.915437 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -16.690 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: 7 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -302.900318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.900318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.024950 (E_RNA) where: Base-Base interactions energy: -220.424 where: short stacking energy: -95.792 Base-Backbone interact. energy: -0.425 local terms energy: -82.175384 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -267.916723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.916723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.999231 (E_RNA) where: Base-Base interactions energy: -188.676 where: short stacking energy: -65.725 Base-Backbone interact. energy: -0.476 local terms energy: -78.847311 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -11.897 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: 6 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -203.962616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.962616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.213011 (E_RNA) where: Base-Base interactions energy: -129.157 where: short stacking energy: -52.941 Base-Backbone interact. energy: -0.131 local terms energy: -76.924209 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -196.077220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.077220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.242769 (E_RNA) where: Base-Base interactions energy: -129.525 where: short stacking energy: -48.130 Base-Backbone interact. energy: -0.661 local terms energy: -68.057314 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -350.368937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.368937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.480131 (E_RNA) where: Base-Base interactions energy: -258.857 where: short stacking energy: -100.608 Base-Backbone interact. energy: 0.593 local terms energy: -92.215410 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -20.662 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: 5 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -331.722841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.722841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.787313 (E_RNA) where: Base-Base interactions energy: -242.208 where: short stacking energy: -89.243 Base-Backbone interact. energy: -0.603 local terms energy: -88.976646 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -325.507127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.507127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.553104 (E_RNA) where: Base-Base interactions energy: -223.274 where: short stacking energy: -94.045 Base-Backbone interact. energy: -0.362 local terms energy: -101.917073 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -307.454574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.454574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.554510 (E_RNA) where: Base-Base interactions energy: -222.332 where: short stacking energy: -95.991 Base-Backbone interact. energy: -0.888 local terms energy: -84.334530 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -294.675270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.675270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.048656 (E_RNA) where: Base-Base interactions energy: -220.063 where: short stacking energy: -90.846 Base-Backbone interact. energy: 0.958 local terms energy: -75.943491 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -8.702 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -272.921536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.921536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.001097 (E_RNA) where: Base-Base interactions energy: -202.334 where: short stacking energy: -73.561 Base-Backbone interact. energy: -0.941 local terms energy: -69.726180 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -204.794943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.794943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.366162 (E_RNA) where: Base-Base interactions energy: -140.264 where: short stacking energy: -57.549 Base-Backbone interact. energy: -1.332 local terms energy: -65.769881 where: bonds (distance) C4'-P energy: -5.876 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -192.948702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.948702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.142769 (E_RNA) where: Base-Base interactions energy: -133.001 where: short stacking energy: -48.367 Base-Backbone interact. energy: 1.182 local terms energy: -70.322871 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -343.641101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.641101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.795848 (E_RNA) where: Base-Base interactions energy: -253.386 where: short stacking energy: -98.943 Base-Backbone interact. energy: 1.066 local terms energy: -91.475837 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -20.234 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: 225 Temperature: 0.964286 Total energy: -339.396756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.396756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.522060 (E_RNA) where: Base-Base interactions energy: -238.858 where: short stacking energy: -94.499 Base-Backbone interact. energy: -0.381 local terms energy: -100.282130 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -24.399 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: 225 Temperature: 1.028571 Total energy: -323.829610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.829610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.829610 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -95.425 Base-Backbone interact. energy: -0.542 local terms energy: -97.128279 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -299.041094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.041094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.280040 (E_RNA) where: Base-Base interactions energy: -212.822 where: short stacking energy: -87.049 Base-Backbone interact. energy: -0.279 local terms energy: -86.178740 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -296.734874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.734874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.949763 (E_RNA) where: Base-Base interactions energy: -209.534 where: short stacking energy: -85.102 Base-Backbone interact. energy: -0.456 local terms energy: -86.959865 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -20.553 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: 2 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -267.543067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.543067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.571409 (E_RNA) where: Base-Base interactions energy: -192.438 where: short stacking energy: -64.922 Base-Backbone interact. energy: -1.157 local terms energy: -73.976554 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -236.753225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.753225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.201146 (E_RNA) where: Base-Base interactions energy: -172.160 where: short stacking energy: -70.450 Base-Backbone interact. energy: -0.423 local terms energy: -65.618367 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -3.364 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 1.448 (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: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -183.687459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.687459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.208674 (E_RNA) where: Base-Base interactions energy: -124.763 where: short stacking energy: -42.786 Base-Backbone interact. energy: 0.075 local terms energy: -65.520854 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 6.521 (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: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -342.262355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.262355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.312738 (E_RNA) where: Base-Base interactions energy: -247.293 where: short stacking energy: -98.277 Base-Backbone interact. energy: -1.015 local terms energy: -94.004539 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -22.257 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: 8 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -329.408703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.408703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.432888 (E_RNA) where: Base-Base interactions energy: -245.558 where: short stacking energy: -97.024 Base-Backbone interact. energy: -0.199 local terms energy: -83.676293 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -19.831 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: 1 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -320.062924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.062924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.128399 (E_RNA) where: Base-Base interactions energy: -228.241 where: short stacking energy: -88.308 Base-Backbone interact. energy: -0.664 local terms energy: -91.222847 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -23.000 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: 226 Temperature: 1.092857 Total energy: -323.550754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.550754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.627300 (E_RNA) where: Base-Base interactions energy: -225.731 where: short stacking energy: -87.708 Base-Backbone interact. energy: -1.097 local terms energy: -96.799060 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -277.704121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.704121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.923308 (E_RNA) where: Base-Base interactions energy: -196.861 where: short stacking energy: -72.747 Base-Backbone interact. energy: -1.356 local terms energy: -79.706418 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -284.319295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.319295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.800417 (E_RNA) where: Base-Base interactions energy: -196.674 where: short stacking energy: -75.269 Base-Backbone interact. energy: -0.746 local terms energy: -87.379502 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -22.664 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: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -223.917539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.917539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.765277 (E_RNA) where: Base-Base interactions energy: -149.009 where: short stacking energy: -56.427 Base-Backbone interact. energy: -0.663 local terms energy: -76.093009 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -213.758046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.758046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.835819 (E_RNA) where: Base-Base interactions energy: -135.850 where: short stacking energy: -49.504 Base-Backbone interact. energy: 0.815 local terms energy: -86.800533 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -347.090809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.090809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.243211 (E_RNA) where: Base-Base interactions energy: -243.563 where: short stacking energy: -103.745 Base-Backbone interact. energy: -0.919 local terms energy: -102.761173 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -24.672 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: 8 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -338.852479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.852479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.872396 (E_RNA) where: Base-Base interactions energy: -246.297 where: short stacking energy: -93.291 Base-Backbone interact. energy: -0.179 local terms energy: -92.396515 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -21.942 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: 1 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -322.702297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.702297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.874351 (E_RNA) where: Base-Base interactions energy: -225.279 where: short stacking energy: -84.066 Base-Backbone interact. energy: -0.293 local terms energy: -97.302372 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -24.915 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: 7 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -315.035742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.035742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.089289 (E_RNA) where: Base-Base interactions energy: -219.198 where: short stacking energy: -86.458 Base-Backbone interact. energy: 0.314 local terms energy: -96.205002 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -23.552 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: 227 Temperature: 1.157143 Total energy: -262.037884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.037884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.117164 (E_RNA) where: Base-Base interactions energy: -192.153 where: short stacking energy: -75.843 Base-Backbone interact. energy: 2.381 local terms energy: -72.345835 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -14.455 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: 4 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -297.645226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.645226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.102384 (E_RNA) where: Base-Base interactions energy: -215.597 where: short stacking energy: -85.307 Base-Backbone interact. energy: 1.060 local terms energy: -83.565581 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -202.177515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.177515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.598871 (E_RNA) where: Base-Base interactions energy: -133.560 where: short stacking energy: -51.461 Base-Backbone interact. energy: -0.299 local terms energy: -75.740344 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 7.421 (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: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -203.922141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.922141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.880661 (E_RNA) where: Base-Base interactions energy: -147.973 where: short stacking energy: -68.216 Base-Backbone interact. energy: -0.362 local terms energy: -65.545689 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -2.969 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 9.959 (S_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: 228 Temperature: 0.900000 Total energy: -346.993391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.993391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.113030 (E_RNA) where: Base-Base interactions energy: -249.698 where: short stacking energy: -100.079 Base-Backbone interact. energy: -0.758 local terms energy: -96.657725 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -26.205 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: 8 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -319.728610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.728610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.743784 (E_RNA) where: Base-Base interactions energy: -231.330 where: short stacking energy: -88.720 Base-Backbone interact. energy: -0.102 local terms energy: -88.311278 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -20.475 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: 7 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -314.448152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.448152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.557777 (E_RNA) where: Base-Base interactions energy: -220.035 where: short stacking energy: -88.737 Base-Backbone interact. energy: -0.471 local terms energy: -94.051024 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -22.782 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: 1 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -316.659573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.659573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.694698 (E_RNA) where: Base-Base interactions energy: -225.242 where: short stacking energy: -84.764 Base-Backbone interact. energy: -0.423 local terms energy: -91.029864 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -26.009 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: 4 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -308.527865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.527865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.683781 (E_RNA) where: Base-Base interactions energy: -217.719 where: short stacking energy: -83.510 Base-Backbone interact. energy: -0.204 local terms energy: -90.761061 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -266.254445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.254445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.366103 (E_RNA) where: Base-Base interactions energy: -204.283 where: short stacking energy: -76.263 Base-Backbone interact. energy: -0.963 local terms energy: -61.119550 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -191.179934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.179934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.939155 (E_RNA) where: Base-Base interactions energy: -126.524 where: short stacking energy: -56.180 Base-Backbone interact. energy: -0.779 local terms energy: -75.635967 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 11.759 (S_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: 228 Temperature: 1.350000 Total energy: -211.798397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.798397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.786327 (E_RNA) where: Base-Base interactions energy: -144.775 where: short stacking energy: -60.334 Base-Backbone interact. energy: 0.339 local terms energy: -70.349927 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -330.941150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.941150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.047124 (E_RNA) where: Base-Base interactions energy: -234.547 where: short stacking energy: -93.543 Base-Backbone interact. energy: -0.371 local terms energy: -96.129297 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -23.580 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: 7 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -314.542534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.542534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.099335 (E_RNA) where: Base-Base interactions energy: -218.394 where: short stacking energy: -90.132 Base-Backbone interact. energy: 1.173 local terms energy: -97.877902 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -321.701581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.701581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.715372 (E_RNA) where: Base-Base interactions energy: -239.792 where: short stacking energy: -86.494 Base-Backbone interact. energy: 0.099 local terms energy: -82.022362 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -20.145 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: 229 Temperature: 1.092857 Total energy: -298.740241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.740241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.043147 (E_RNA) where: Base-Base interactions energy: -212.911 where: short stacking energy: -80.313 Base-Backbone interact. energy: -1.274 local terms energy: -84.857968 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -22.077 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: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -314.254365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.254365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.382450 (E_RNA) where: Base-Base interactions energy: -228.389 where: short stacking energy: -90.356 Base-Backbone interact. energy: -0.543 local terms energy: -85.450487 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -247.804447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.804447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.247627 (E_RNA) where: Base-Base interactions energy: -178.476 where: short stacking energy: -72.785 Base-Backbone interact. energy: -0.452 local terms energy: -70.319110 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -199.782803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.782803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.394005 (E_RNA) where: Base-Base interactions energy: -150.986 where: short stacking energy: -52.905 Base-Backbone interact. energy: 1.795 local terms energy: -56.202047 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -6.525 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 5.611 (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: 229 Temperature: 1.350000 Total energy: -208.073057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.073057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.355117 (E_RNA) where: Base-Base interactions energy: -142.519 where: short stacking energy: -62.063 Base-Backbone interact. energy: -0.107 local terms energy: -69.729526 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -9.257 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -331.569382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.569382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.745614 (E_RNA) where: Base-Base interactions energy: -235.307 where: short stacking energy: -94.889 Base-Backbone interact. energy: -0.561 local terms energy: -95.877603 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -23.327 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: 230 Temperature: 0.964286 Total energy: -320.963812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.963812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.116770 (E_RNA) where: Base-Base interactions energy: -227.183 where: short stacking energy: -90.783 Base-Backbone interact. energy: -0.557 local terms energy: -93.376313 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -25.130 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: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -302.471119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.471119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.791595 (E_RNA) where: Base-Base interactions energy: -211.669 where: short stacking energy: -79.538 Base-Backbone interact. energy: -1.220 local terms energy: -89.902655 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -322.414571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.414571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.530404 (E_RNA) where: Base-Base interactions energy: -236.894 where: short stacking energy: -98.588 Base-Backbone interact. energy: -0.337 local terms energy: -85.299647 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -21.191 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: 1 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -308.814028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.814028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.294535 (E_RNA) where: Base-Base interactions energy: -216.046 where: short stacking energy: -89.971 Base-Backbone interact. energy: -0.494 local terms energy: -92.754750 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -252.685938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.685938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.728345 (E_RNA) where: Base-Base interactions energy: -188.985 where: short stacking energy: -69.525 Base-Backbone interact. energy: -0.728 local terms energy: -63.015608 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -9.940 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: 230 Temperature: 1.285714 Total energy: -222.894055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.894055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.811371 (E_RNA) where: Base-Base interactions energy: -152.687 where: short stacking energy: -52.526 Base-Backbone interact. energy: -0.216 local terms energy: -70.908321 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -10.423 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -180.587067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.587067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.839311 (E_RNA) where: Base-Base interactions energy: -123.723 where: short stacking energy: -57.015 Base-Backbone interact. energy: -1.156 local terms energy: -62.960809 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -339.864568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.864568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.889096 (E_RNA) where: Base-Base interactions energy: -241.124 where: short stacking energy: -98.474 Base-Backbone interact. energy: -0.168 local terms energy: -98.597169 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -22.302 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: 7 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -331.641530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.641530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.861009 (E_RNA) where: Base-Base interactions energy: -230.396 where: short stacking energy: -92.030 Base-Backbone interact. energy: -0.324 local terms energy: -101.141534 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -297.758472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.758472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.144029 (E_RNA) where: Base-Base interactions energy: -218.944 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.389 local terms energy: -78.811210 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -311.098079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.098079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.329026 (E_RNA) where: Base-Base interactions energy: -230.969 where: short stacking energy: -95.672 Base-Backbone interact. energy: -0.188 local terms energy: -80.171675 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -299.700713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.700713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.160379 (E_RNA) where: Base-Base interactions energy: -213.839 where: short stacking energy: -83.341 Base-Backbone interact. energy: -0.140 local terms energy: -86.180650 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -16.891 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -232.464329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.464329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.432173 (E_RNA) where: Base-Base interactions energy: -159.607 where: short stacking energy: -75.376 Base-Backbone interact. energy: -0.058 local terms energy: -80.767279 where: bonds (distance) C4'-P energy: -6.652 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -229.278641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.278641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.834170 (E_RNA) where: Base-Base interactions energy: -166.257 where: short stacking energy: -65.490 Base-Backbone interact. energy: -0.618 local terms energy: -66.958553 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -172.931502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.931502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.603557 (E_RNA) where: Base-Base interactions energy: -122.693 where: short stacking energy: -46.586 Base-Backbone interact. energy: 0.159 local terms energy: -62.070132 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 11.672 (S_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: 232 Temperature: 0.900000 Total energy: -335.105832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.105832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.238984 (E_RNA) where: Base-Base interactions energy: -236.077 where: short stacking energy: -93.783 Base-Backbone interact. energy: 0.776 local terms energy: -99.937373 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -26.548 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: 232 Temperature: 0.964286 Total energy: -327.946361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.946361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.104086 (E_RNA) where: Base-Base interactions energy: -236.355 where: short stacking energy: -92.114 Base-Backbone interact. energy: -0.207 local terms energy: -91.541611 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -323.133818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.133818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.453901 (E_RNA) where: Base-Base interactions energy: -226.136 where: short stacking energy: -94.576 Base-Backbone interact. energy: 1.166 local terms energy: -98.483999 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -294.407205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.407205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.430770 (E_RNA) where: Base-Base interactions energy: -210.869 where: short stacking energy: -74.507 Base-Backbone interact. energy: -1.681 local terms energy: -81.880607 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -16.905 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: 1 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -297.755264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.755264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.850161 (E_RNA) where: Base-Base interactions energy: -213.764 where: short stacking energy: -84.113 Base-Backbone interact. energy: 0.067 local terms energy: -84.152821 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -220.905565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.905565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.044844 (E_RNA) where: Base-Base interactions energy: -152.798 where: short stacking energy: -63.542 Base-Backbone interact. energy: -1.301 local terms energy: -70.945313 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -11.981 Dist. restrs. and SS energy: 4.139 (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: 2 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -243.140752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.140752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.241440 (E_RNA) where: Base-Base interactions energy: -172.429 where: short stacking energy: -58.329 Base-Backbone interact. energy: -0.554 local terms energy: -70.258884 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -199.052060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.052060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.994301 (E_RNA) where: Base-Base interactions energy: -130.135 where: short stacking energy: -51.677 Base-Backbone interact. energy: -0.115 local terms energy: -73.744921 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 4.942 (S_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: 233 Temperature: 0.900000 Total energy: -338.124379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.124379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.360141 (E_RNA) where: Base-Base interactions energy: -247.344 where: short stacking energy: -98.913 Base-Backbone interact. energy: -0.487 local terms energy: -90.528994 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -323.907746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.907746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.073702 (E_RNA) where: Base-Base interactions energy: -222.792 where: short stacking energy: -86.104 Base-Backbone interact. energy: -0.304 local terms energy: -100.977684 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -301.411798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.411798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.582201 (E_RNA) where: Base-Base interactions energy: -210.324 where: short stacking energy: -76.523 Base-Backbone interact. energy: -0.612 local terms energy: -90.645870 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -18.846 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: 1 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -301.994025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.994025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.590151 (E_RNA) where: Base-Base interactions energy: -219.836 where: short stacking energy: -78.018 Base-Backbone interact. energy: 0.072 local terms energy: -82.825376 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -20.114 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -295.017012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.017012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.240808 (E_RNA) where: Base-Base interactions energy: -212.441 where: short stacking energy: -74.161 Base-Backbone interact. energy: -0.693 local terms energy: -82.106890 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -20.374 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: 2 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -245.582495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.582495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.203477 (E_RNA) where: Base-Base interactions energy: -187.573 where: short stacking energy: -78.717 Base-Backbone interact. energy: -0.194 local terms energy: -60.437262 where: bonds (distance) C4'-P energy: -9.862 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 2.621 (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: 3 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -226.822026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.822026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.276033 (E_RNA) where: Base-Base interactions energy: -163.623 where: short stacking energy: -53.315 Base-Backbone interact. energy: -0.389 local terms energy: -71.264499 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -219.361913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.361913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.017109 (E_RNA) where: Base-Base interactions energy: -151.726 where: short stacking energy: -54.961 Base-Backbone interact. energy: -0.105 local terms energy: -71.186061 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -9.921 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -336.335726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.335726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.352679 (E_RNA) where: Base-Base interactions energy: -243.687 where: short stacking energy: -98.172 Base-Backbone interact. energy: 0.100 local terms energy: -92.765964 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -327.010748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.010748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.251898 (E_RNA) where: Base-Base interactions energy: -234.439 where: short stacking energy: -95.589 Base-Backbone interact. energy: -0.525 local terms energy: -92.287936 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -22.847 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: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -314.454704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.454704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.645566 (E_RNA) where: Base-Base interactions energy: -225.438 where: short stacking energy: -88.288 Base-Backbone interact. energy: -0.846 local terms energy: -88.361669 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -20.492 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: 8 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -298.799909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.799909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.825747 (E_RNA) where: Base-Base interactions energy: -219.957 where: short stacking energy: -84.791 Base-Backbone interact. energy: -1.170 local terms energy: -77.698465 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -18.915 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: 234 Temperature: 1.157143 Total energy: -295.820928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.820928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.847907 (E_RNA) where: Base-Base interactions energy: -212.131 where: short stacking energy: -78.792 Base-Backbone interact. energy: -0.757 local terms energy: -82.960156 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -17.662 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: 2 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -249.725819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.725819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.402700 (E_RNA) where: Base-Base interactions energy: -165.312 where: short stacking energy: -67.550 Base-Backbone interact. energy: -0.496 local terms energy: -87.595090 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 3.677 (S_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: 234 Temperature: 1.285714 Total energy: -210.641094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.641094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.123846 (E_RNA) where: Base-Base interactions energy: -145.002 where: short stacking energy: -64.063 Base-Backbone interact. energy: -1.100 local terms energy: -68.021880 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -206.530391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.530391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.510644 (E_RNA) where: Base-Base interactions energy: -149.741 where: short stacking energy: -47.677 Base-Backbone interact. energy: 1.032 local terms energy: -62.801722 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -11.970 Dist. restrs. and SS energy: 4.980 (S_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: -335.458738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.458738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.560563 (E_RNA) where: Base-Base interactions energy: -243.850 where: short stacking energy: -92.390 Base-Backbone interact. energy: -0.476 local terms energy: -91.234180 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -328.838164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.838164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.908374 (E_RNA) where: Base-Base interactions energy: -237.579 where: short stacking energy: -94.346 Base-Backbone interact. energy: 0.283 local terms energy: -91.612423 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -309.664264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.664264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.886589 (E_RNA) where: Base-Base interactions energy: -231.761 where: short stacking energy: -82.150 Base-Backbone interact. energy: -0.642 local terms energy: -77.483508 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -308.261183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.261183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.387719 (E_RNA) where: Base-Base interactions energy: -231.218 where: short stacking energy: -85.963 Base-Backbone interact. energy: -0.314 local terms energy: -76.855758 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -10.738 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -22.221 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: 8 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -307.671120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.671120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.866888 (E_RNA) where: Base-Base interactions energy: -215.125 where: short stacking energy: -82.746 Base-Backbone interact. energy: -1.282 local terms energy: -91.459504 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -19.755 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: 6 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -208.198365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.198365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.238521 (E_RNA) where: Base-Base interactions energy: -136.986 where: short stacking energy: -53.361 Base-Backbone interact. energy: -0.268 local terms energy: -75.984274 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -235.493224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.493224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.332861 (E_RNA) where: Base-Base interactions energy: -166.670 where: short stacking energy: -70.792 Base-Backbone interact. energy: 0.502 local terms energy: -77.164102 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 7.840 (S_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: 235 Temperature: 1.350000 Total energy: -197.442060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.442060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.043050 (E_RNA) where: Base-Base interactions energy: -131.618 where: short stacking energy: -53.328 Base-Backbone interact. energy: 0.401 local terms energy: -68.826023 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -7.937 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: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -336.334515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.334515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.389616 (E_RNA) where: Base-Base interactions energy: -243.223 where: short stacking energy: -96.353 Base-Backbone interact. energy: -0.367 local terms energy: -92.799903 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -24.767 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: 7 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -321.458348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.458348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.493922 (E_RNA) where: Base-Base interactions energy: -238.638 where: short stacking energy: -91.455 Base-Backbone interact. energy: -0.513 local terms energy: -82.343018 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -24.892 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: 4 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -327.073120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.073120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.237190 (E_RNA) where: Base-Base interactions energy: -236.891 where: short stacking energy: -90.463 Base-Backbone interact. energy: -1.125 local terms energy: -89.221475 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -20.113 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: 236 Temperature: 1.092857 Total energy: -306.594013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.594013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.011709 (E_RNA) where: Base-Base interactions energy: -236.106 where: short stacking energy: -80.342 Base-Backbone interact. energy: -0.453 local terms energy: -70.452392 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -17.760 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: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -297.580781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.580781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.530700 (E_RNA) where: Base-Base interactions energy: -214.855 where: short stacking energy: -84.162 Base-Backbone interact. energy: -0.424 local terms energy: -83.251784 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 0.950 (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: 6 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -203.979887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.979887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.223413 (E_RNA) where: Base-Base interactions energy: -147.213 where: short stacking energy: -55.272 Base-Backbone interact. energy: 0.125 local terms energy: -62.135409 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -4.691 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: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -228.061968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.061968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.611863 (E_RNA) where: Base-Base interactions energy: -162.748 where: short stacking energy: -60.772 Base-Backbone interact. energy: -1.120 local terms energy: -68.743289 where: bonds (distance) C4'-P energy: -10.934 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -192.107068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.107068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.213168 (E_RNA) where: Base-Base interactions energy: -128.743 where: short stacking energy: -53.192 Base-Backbone interact. energy: 0.085 local terms energy: -68.555716 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -4.740 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -336.237953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.527673 (E_RNA) where: Base-Base interactions energy: -238.998 where: short stacking energy: -95.832 Base-Backbone interact. energy: -0.342 local terms energy: -97.188237 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -21.680 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: 237 Temperature: 0.964286 Total energy: -330.189716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.189716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.252949 (E_RNA) where: Base-Base interactions energy: -239.871 where: short stacking energy: -101.544 Base-Backbone interact. energy: -0.774 local terms energy: -89.608138 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -22.366 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: 237 Temperature: 1.028571 Total energy: -323.806997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.806997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.924422 (E_RNA) where: Base-Base interactions energy: -239.418 where: short stacking energy: -81.871 Base-Backbone interact. energy: 0.433 local terms energy: -84.939288 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -19.236 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: 237 Temperature: 1.092857 Total energy: -307.799353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.799353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.947798 (E_RNA) where: Base-Base interactions energy: -221.138 where: short stacking energy: -87.059 Base-Backbone interact. energy: -0.364 local terms energy: -86.446316 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -21.976 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: 237 Temperature: 1.157143 Total energy: -306.970974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.970974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.086433 (E_RNA) where: Base-Base interactions energy: -213.795 where: short stacking energy: -88.543 Base-Backbone interact. energy: -0.495 local terms energy: -92.797047 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -22.321 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: 2 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -238.228282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.228282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.017916 (E_RNA) where: Base-Base interactions energy: -166.041 where: short stacking energy: -62.238 Base-Backbone interact. energy: -0.781 local terms energy: -76.196640 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -13.376 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -230.412476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.412476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.538215 (E_RNA) where: Base-Base interactions energy: -158.207 where: short stacking energy: -61.913 Base-Backbone interact. energy: -0.049 local terms energy: -72.282139 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -189.676597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.676597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.495591 (E_RNA) where: Base-Base interactions energy: -135.229 where: short stacking energy: -51.752 Base-Backbone interact. energy: -0.350 local terms energy: -58.916206 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -6.260 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 4.819 (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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -334.092857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.092857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.375203 (E_RNA) where: Base-Base interactions energy: -240.633 where: short stacking energy: -98.904 Base-Backbone interact. energy: -0.436 local terms energy: -93.307085 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -332.143919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.143919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.150289 (E_RNA) where: Base-Base interactions energy: -237.472 where: short stacking energy: -92.251 Base-Backbone interact. energy: -0.338 local terms energy: -94.340659 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -24.008 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: 4 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -318.474509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.474509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.602966 (E_RNA) where: Base-Base interactions energy: -231.492 where: short stacking energy: -86.848 Base-Backbone interact. energy: -0.521 local terms energy: -86.589856 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -313.883723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.883723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.165927 (E_RNA) where: Base-Base interactions energy: -224.179 where: short stacking energy: -87.007 Base-Backbone interact. energy: 2.077 local terms energy: -92.064253 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -293.389777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.389777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.419202 (E_RNA) where: Base-Base interactions energy: -211.703 where: short stacking energy: -79.505 Base-Backbone interact. energy: -0.393 local terms energy: -81.322315 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -19.085 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: 2 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -222.684378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.684378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.853884 (E_RNA) where: Base-Base interactions energy: -161.775 where: short stacking energy: -64.724 Base-Backbone interact. energy: -0.603 local terms energy: -65.476432 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -10.075 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -11.894 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -202.369915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.369915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.063240 (E_RNA) where: Base-Base interactions energy: -140.065 where: short stacking energy: -55.730 Base-Backbone interact. energy: 1.618 local terms energy: -67.616681 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -0.204 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 3.693 (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: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -204.741882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.741882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.586248 (E_RNA) where: Base-Base interactions energy: -133.429 where: short stacking energy: -50.955 Base-Backbone interact. energy: -1.387 local terms energy: -72.770429 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -337.918373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.918373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.062034 (E_RNA) where: Base-Base interactions energy: -238.515 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.719 local terms energy: -98.827255 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -23.462 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: 1 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -339.992235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.992235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.045465 (E_RNA) where: Base-Base interactions energy: -238.462 where: short stacking energy: -95.014 Base-Backbone interact. energy: -0.039 local terms energy: -101.545000 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -314.146024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.146024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.152557 (E_RNA) where: Base-Base interactions energy: -224.588 where: short stacking energy: -73.852 Base-Backbone interact. energy: 0.034 local terms energy: -89.598874 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -18.816 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: 239 Temperature: 1.092857 Total energy: -309.813957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.813957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.871210 (E_RNA) where: Base-Base interactions energy: -221.585 where: short stacking energy: -80.356 Base-Backbone interact. energy: 1.619 local terms energy: -89.905635 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -18.186 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: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -315.110866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.110866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.353120 (E_RNA) where: Base-Base interactions energy: -213.568 where: short stacking energy: -88.806 Base-Backbone interact. energy: -0.291 local terms energy: -101.494055 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -22.724 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: 3 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -229.693972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.693972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.596287 (E_RNA) where: Base-Base interactions energy: -156.650 where: short stacking energy: -59.568 Base-Backbone interact. energy: -2.862 local terms energy: -73.083994 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -209.308271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.308271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.147874 (E_RNA) where: Base-Base interactions energy: -146.917 where: short stacking energy: -62.515 Base-Backbone interact. energy: -1.718 local terms energy: -67.512967 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -10.339 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -206.653037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.653037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.993761 (E_RNA) where: Base-Base interactions energy: -149.212 where: short stacking energy: -64.401 Base-Backbone interact. energy: -1.254 local terms energy: -59.527930 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -9.269 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -12.479 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -333.502087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.502087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.641780 (E_RNA) where: Base-Base interactions energy: -242.069 where: short stacking energy: -96.957 Base-Backbone interact. energy: -0.373 local terms energy: -91.199789 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -24.229 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: 7 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -330.742860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.742860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.777843 (E_RNA) where: Base-Base interactions energy: -228.000 where: short stacking energy: -87.420 Base-Backbone interact. energy: -1.372 local terms energy: -101.405949 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -325.320499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.320499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.408494 (E_RNA) where: Base-Base interactions energy: -238.084 where: short stacking energy: -89.456 Base-Backbone interact. energy: -0.932 local terms energy: -86.392701 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -20.662 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: 4 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -319.024406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.024406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.147114 (E_RNA) where: Base-Base interactions energy: -229.927 where: short stacking energy: -80.668 Base-Backbone interact. energy: -1.357 local terms energy: -87.863438 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -306.529293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.529293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.571719 (E_RNA) where: Base-Base interactions energy: -219.817 where: short stacking energy: -91.166 Base-Backbone interact. energy: -0.399 local terms energy: -86.355941 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -22.148 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: 3 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -237.324677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.324677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.931044 (E_RNA) where: Base-Base interactions energy: -171.188 where: short stacking energy: -79.653 Base-Backbone interact. energy: 2.337 local terms energy: -73.079724 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -205.565257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.565257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.415294 (E_RNA) where: Base-Base interactions energy: -146.163 where: short stacking energy: -49.343 Base-Backbone interact. energy: 0.856 local terms energy: -65.108531 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -219.770589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.770589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.592503 (E_RNA) where: Base-Base interactions energy: -157.349 where: short stacking energy: -55.874 Base-Backbone interact. energy: -0.030 local terms energy: -63.214134 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -7.107 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -19.294 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: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -335.776987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.776987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.028230 (E_RNA) where: Base-Base interactions energy: -245.042 where: short stacking energy: -95.827 Base-Backbone interact. energy: -0.609 local terms energy: -90.377196 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -322.303672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.303672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.383418 (E_RNA) where: Base-Base interactions energy: -227.759 where: short stacking energy: -89.166 Base-Backbone interact. energy: -0.369 local terms energy: -94.254732 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -25.562 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: 241 Temperature: 1.028571 Total energy: -324.833084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.833084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.891722 (E_RNA) where: Base-Base interactions energy: -235.084 where: short stacking energy: -89.183 Base-Backbone interact. energy: -0.940 local terms energy: -88.868206 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -310.120431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.120431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.331718 (E_RNA) where: Base-Base interactions energy: -227.042 where: short stacking energy: -82.671 Base-Backbone interact. energy: -0.463 local terms energy: -82.826670 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -295.789195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.789195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.851685 (E_RNA) where: Base-Base interactions energy: -212.676 where: short stacking energy: -77.717 Base-Backbone interact. energy: -0.521 local terms energy: -82.654644 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -20.208 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: 241 Temperature: 1.221429 Total energy: -217.074080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.074080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.883538 (E_RNA) where: Base-Base interactions energy: -157.428 where: short stacking energy: -65.852 Base-Backbone interact. energy: -0.466 local terms energy: -67.990155 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -3.604 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 8.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -214.394187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.394187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.764866 (E_RNA) where: Base-Base interactions energy: -155.919 where: short stacking energy: -57.879 Base-Backbone interact. energy: -0.469 local terms energy: -65.376527 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -9.173 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -226.847275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.847275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.422110 (E_RNA) where: Base-Base interactions energy: -166.927 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.144 local terms energy: -63.351335 where: bonds (distance) C4'-P energy: -7.744 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -5.044 tors. eta vs tors. theta energy: -18.114 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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -332.784429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.784429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.813923 (E_RNA) where: Base-Base interactions energy: -232.362 where: short stacking energy: -89.879 Base-Backbone interact. energy: -0.211 local terms energy: -100.241349 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -326.031028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.031028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.228349 (E_RNA) where: Base-Base interactions energy: -237.249 where: short stacking energy: -97.811 Base-Backbone interact. energy: -0.892 local terms energy: -88.087728 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -21.586 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: 4 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -320.349887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.349887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.509827 (E_RNA) where: Base-Base interactions energy: -233.438 where: short stacking energy: -81.725 Base-Backbone interact. energy: 0.296 local terms energy: -87.368631 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -319.439485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.439485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.481794 (E_RNA) where: Base-Base interactions energy: -228.018 where: short stacking energy: -90.961 Base-Backbone interact. energy: -0.261 local terms energy: -91.202987 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -304.706498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.706498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.759321 (E_RNA) where: Base-Base interactions energy: -205.686 where: short stacking energy: -69.234 Base-Backbone interact. energy: -1.045 local terms energy: -98.028120 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -194.576901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.576901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.157384 (E_RNA) where: Base-Base interactions energy: -130.002 where: short stacking energy: -47.766 Base-Backbone interact. energy: -1.101 local terms energy: -76.054608 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -10.528 Dist. restrs. and SS energy: 12.580 (S_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: 242 Temperature: 1.285714 Total energy: -223.919831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.919831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.758904 (E_RNA) where: Base-Base interactions energy: -155.986 where: short stacking energy: -63.844 Base-Backbone interact. energy: -0.206 local terms energy: -69.567204 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. 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: -212.272062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.272062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.817712 (E_RNA) where: Base-Base interactions energy: -158.928 where: short stacking energy: -60.518 Base-Backbone interact. energy: 0.610 local terms energy: -58.499745 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -10.904 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 4.546 (S_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: -325.192457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.192457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.433510 (E_RNA) where: Base-Base interactions energy: -226.891 where: short stacking energy: -93.094 Base-Backbone interact. energy: -0.037 local terms energy: -98.504919 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -23.920 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: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -325.619387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.619387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.948697 (E_RNA) where: Base-Base interactions energy: -236.271 where: short stacking energy: -89.285 Base-Backbone interact. energy: 0.702 local terms energy: -90.379350 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -326.384090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.384090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.511076 (E_RNA) where: Base-Base interactions energy: -237.305 where: short stacking energy: -96.934 Base-Backbone interact. energy: -0.200 local terms energy: -89.006538 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -307.510252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.510252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.555918 (E_RNA) where: Base-Base interactions energy: -213.284 where: short stacking energy: -84.443 Base-Backbone interact. energy: -0.302 local terms energy: -93.970283 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -24.243 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: 5 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -302.037168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.037168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.202925 (E_RNA) where: Base-Base interactions energy: -223.868 where: short stacking energy: -86.869 Base-Backbone interact. energy: 0.129 local terms energy: -78.464048 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -240.766046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.766046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.764802 (E_RNA) where: Base-Base interactions energy: -167.253 where: short stacking energy: -70.115 Base-Backbone interact. energy: -0.238 local terms energy: -74.274158 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -226.209649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.209649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.755197 (E_RNA) where: Base-Base interactions energy: -149.628 where: short stacking energy: -60.612 Base-Backbone interact. energy: -0.644 local terms energy: -81.483444 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 5.546 (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: 243 Temperature: 1.350000 Total energy: -224.143004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.143004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.197434 (E_RNA) where: Base-Base interactions energy: -154.810 where: short stacking energy: -57.719 Base-Backbone interact. energy: -0.506 local terms energy: -73.880599 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 5.054 (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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -326.498759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.498759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.603754 (E_RNA) where: Base-Base interactions energy: -235.200 where: short stacking energy: -90.571 Base-Backbone interact. energy: -0.489 local terms energy: -90.915320 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -329.110143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.110143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.271153 (E_RNA) where: Base-Base interactions energy: -237.437 where: short stacking energy: -93.287 Base-Backbone interact. energy: -0.557 local terms energy: -91.277188 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -26.101 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: 1 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -330.427672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.427672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.527278 (E_RNA) where: Base-Base interactions energy: -243.692 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.236 local terms energy: -86.599785 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -308.058287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.058287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.186900 (E_RNA) where: Base-Base interactions energy: -213.181 where: short stacking energy: -84.625 Base-Backbone interact. energy: 0.795 local terms energy: -95.800692 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -306.492126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.492126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.556474 (E_RNA) where: Base-Base interactions energy: -216.091 where: short stacking energy: -82.215 Base-Backbone interact. energy: -0.176 local terms energy: -90.289025 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -267.971801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.971801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.545685 (E_RNA) where: Base-Base interactions energy: -193.487 where: short stacking energy: -80.263 Base-Backbone interact. energy: -0.354 local terms energy: -75.704453 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -233.278467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.278467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.992140 (E_RNA) where: Base-Base interactions energy: -160.746 where: short stacking energy: -63.581 Base-Backbone interact. energy: 0.738 local terms energy: -75.984395 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -10.363 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -197.170771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.170771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.161927 (E_RNA) where: Base-Base interactions energy: -138.363 where: short stacking energy: -58.475 Base-Backbone interact. energy: -0.569 local terms energy: -62.230475 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -331.852004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.852004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.881711 (E_RNA) where: Base-Base interactions energy: -233.960 where: short stacking energy: -86.465 Base-Backbone interact. energy: -1.310 local terms energy: -96.612568 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -20.387 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: 245 Temperature: 0.964286 Total energy: -333.665573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.665573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.733327 (E_RNA) where: Base-Base interactions energy: -238.291 where: short stacking energy: -96.811 Base-Backbone interact. energy: -0.253 local terms energy: -95.189231 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -24.691 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: 7 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -332.918618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.918618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.020810 (E_RNA) where: Base-Base interactions energy: -237.412 where: short stacking energy: -97.330 Base-Backbone interact. energy: -0.954 local terms energy: -94.654383 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -24.728 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: 245 Temperature: 1.092857 Total energy: -324.718486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.718486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.849018 (E_RNA) where: Base-Base interactions energy: -227.059 where: short stacking energy: -92.531 Base-Backbone interact. energy: -0.381 local terms energy: -97.409393 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -21.938 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: 8 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -309.410840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.410840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.450676 (E_RNA) where: Base-Base interactions energy: -220.526 where: short stacking energy: -91.146 Base-Backbone interact. energy: 0.765 local terms energy: -89.689737 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -247.286834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.286834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.890948 (E_RNA) where: Base-Base interactions energy: -165.628 where: short stacking energy: -68.723 Base-Backbone interact. energy: -0.632 local terms energy: -81.630426 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -260.590745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.590745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.455729 (E_RNA) where: Base-Base interactions energy: -178.058 where: short stacking energy: -63.450 Base-Backbone interact. energy: -0.382 local terms energy: -83.015387 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -188.857333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.857333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.561105 (E_RNA) where: Base-Base interactions energy: -129.195 where: short stacking energy: -53.314 Base-Backbone interact. energy: -0.107 local terms energy: -66.258888 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -343.008458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.008458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.082649 (E_RNA) where: Base-Base interactions energy: -248.763 where: short stacking energy: -98.944 Base-Backbone interact. energy: -0.824 local terms energy: -93.495643 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -346.700837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.700837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.821617 (E_RNA) where: Base-Base interactions energy: -249.456 where: short stacking energy: -96.825 Base-Backbone interact. energy: 0.836 local terms energy: -98.200778 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -325.034991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.034991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.137685 (E_RNA) where: Base-Base interactions energy: -237.011 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.916 local terms energy: -87.210926 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -20.050 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: 246 Temperature: 1.092857 Total energy: -305.366455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.366455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.664179 (E_RNA) where: Base-Base interactions energy: -213.829 where: short stacking energy: -85.974 Base-Backbone interact. energy: 0.045 local terms energy: -91.880176 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -23.328 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: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -289.395649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.395649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.478866 (E_RNA) where: Base-Base interactions energy: -211.269 where: short stacking energy: -76.505 Base-Backbone interact. energy: -0.253 local terms energy: -77.956861 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -237.734975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.734975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.023144 (E_RNA) where: Base-Base interactions energy: -159.575 where: short stacking energy: -57.705 Base-Backbone interact. energy: 1.518 local terms energy: -80.965803 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 1.288 (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: 6 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -259.048235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.048235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.680375 (E_RNA) where: Base-Base interactions energy: -180.105 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.847 local terms energy: -78.727949 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -18.709 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: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -187.580707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.580707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.768455 (E_RNA) where: Base-Base interactions energy: -132.975 where: short stacking energy: -45.909 Base-Backbone interact. energy: -1.181 local terms energy: -54.611964 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -10.162 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -7.284 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: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -340.989711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.989711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.163619 (E_RNA) where: Base-Base interactions energy: -247.831 where: short stacking energy: -104.395 Base-Backbone interact. energy: -0.860 local terms energy: -92.472343 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -23.584 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: 247 Temperature: 0.964286 Total energy: -331.558736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.558736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.783420 (E_RNA) where: Base-Base interactions energy: -241.955 where: short stacking energy: -97.257 Base-Backbone interact. energy: -0.298 local terms energy: -89.530671 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -24.672 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: 1 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -325.387718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.387718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.437529 (E_RNA) where: Base-Base interactions energy: -229.115 where: short stacking energy: -98.025 Base-Backbone interact. energy: -1.051 local terms energy: -95.271396 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -24.420 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: 7 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -311.598271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.598271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.967881 (E_RNA) where: Base-Base interactions energy: -229.497 where: short stacking energy: -92.178 Base-Backbone interact. energy: -0.488 local terms energy: -81.982322 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -21.973 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: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -305.416974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.416974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.580887 (E_RNA) where: Base-Base interactions energy: -213.144 where: short stacking energy: -77.473 Base-Backbone interact. energy: -0.342 local terms energy: -92.095712 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -241.905349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.905349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.818216 (E_RNA) where: Base-Base interactions energy: -168.760 where: short stacking energy: -60.058 Base-Backbone interact. energy: 0.805 local terms energy: -74.863339 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -12.366 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: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -228.661374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.661374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.378346 (E_RNA) where: Base-Base interactions energy: -157.952 where: short stacking energy: -66.920 Base-Backbone interact. energy: -0.600 local terms energy: -72.826322 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -2.272 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. 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: -210.087155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.087155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.619179 (E_RNA) where: Base-Base interactions energy: -137.969 where: short stacking energy: -47.203 Base-Backbone interact. energy: -0.193 local terms energy: -74.457307 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -334.245043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.245043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.293105 (E_RNA) where: Base-Base interactions energy: -235.882 where: short stacking energy: -92.936 Base-Backbone interact. energy: -0.763 local terms energy: -97.648325 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -23.849 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: 248 Temperature: 0.964286 Total energy: -339.392443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.392443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.557340 (E_RNA) where: Base-Base interactions energy: -246.489 where: short stacking energy: -99.161 Base-Backbone interact. energy: 0.310 local terms energy: -93.378126 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -21.860 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: 1 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -334.193730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.193730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.536417 (E_RNA) where: Base-Base interactions energy: -243.760 where: short stacking energy: -93.859 Base-Backbone interact. energy: -0.277 local terms energy: -90.499931 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -313.365000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.365000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.464642 (E_RNA) where: Base-Base interactions energy: -227.543 where: short stacking energy: -91.378 Base-Backbone interact. energy: -0.153 local terms energy: -85.768959 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -302.792257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.792257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.827056 (E_RNA) where: Base-Base interactions energy: -219.686 where: short stacking energy: -80.631 Base-Backbone interact. energy: -0.567 local terms energy: -82.574026 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -239.651628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.651628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.409094 (E_RNA) where: Base-Base interactions energy: -167.626 where: short stacking energy: -60.069 Base-Backbone interact. energy: -0.176 local terms energy: -74.607136 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -3.637 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -222.440518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.440518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.020630 (E_RNA) where: Base-Base interactions energy: -156.283 where: short stacking energy: -58.230 Base-Backbone interact. energy: -1.254 local terms energy: -67.483639 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -214.912878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.912878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.993854 (E_RNA) where: Base-Base interactions energy: -149.308 where: short stacking energy: -54.506 Base-Backbone interact. energy: -0.879 local terms energy: -65.807353 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -10.644 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -333.107994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.107994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.178178 (E_RNA) where: Base-Base interactions energy: -238.183 where: short stacking energy: -97.043 Base-Backbone interact. energy: -0.888 local terms energy: -94.107819 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -337.313625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.313625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.344622 (E_RNA) where: Base-Base interactions energy: -243.140 where: short stacking energy: -94.118 Base-Backbone interact. energy: 0.026 local terms energy: -94.231283 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -19.298 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: 249 Temperature: 1.028571 Total energy: -319.675832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.675832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.087925 (E_RNA) where: Base-Base interactions energy: -229.683 where: short stacking energy: -93.898 Base-Backbone interact. energy: -0.194 local terms energy: -90.210854 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -320.961054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.961054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.000601 (E_RNA) where: Base-Base interactions energy: -236.299 where: short stacking energy: -92.421 Base-Backbone interact. energy: -1.082 local terms energy: -83.619475 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -8.910 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -25.185 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: 249 Temperature: 1.157143 Total energy: -278.513349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.513349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.744075 (E_RNA) where: Base-Base interactions energy: -194.646 where: short stacking energy: -78.539 Base-Backbone interact. energy: 0.500 local terms energy: -84.598440 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -242.312093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.312093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.005079 (E_RNA) where: Base-Base interactions energy: -168.394 where: short stacking energy: -72.206 Base-Backbone interact. energy: -0.269 local terms energy: -75.342408 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -15.279 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -207.145709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.145709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.030431 (E_RNA) where: Base-Base interactions energy: -147.665 where: short stacking energy: -47.449 Base-Backbone interact. energy: -0.219 local terms energy: -61.146853 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -8.660 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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -203.374326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.374326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.646515 (E_RNA) where: Base-Base interactions energy: -137.253 where: short stacking energy: -52.565 Base-Backbone interact. energy: -0.393 local terms energy: -71.001299 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -8.440 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -336.399992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.399992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.422410 (E_RNA) where: Base-Base interactions energy: -241.963 where: short stacking energy: -99.443 Base-Backbone interact. energy: -0.686 local terms energy: -93.773391 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -23.953 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: 250 Temperature: 0.964286 Total energy: -322.272021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.272021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.429808 (E_RNA) where: Base-Base interactions energy: -239.918 where: short stacking energy: -88.018 Base-Backbone interact. energy: -0.701 local terms energy: -81.811016 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -332.191988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.191988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.311076 (E_RNA) where: Base-Base interactions energy: -242.718 where: short stacking energy: -102.587 Base-Backbone interact. energy: -0.601 local terms energy: -88.992159 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -25.661 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: 1 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -321.560897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.560897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.729351 (E_RNA) where: Base-Base interactions energy: -232.928 where: short stacking energy: -86.240 Base-Backbone interact. energy: -0.316 local terms energy: -88.485561 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -23.435 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: 8 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -274.862487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.862487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.066692 (E_RNA) where: Base-Base interactions energy: -196.374 where: short stacking energy: -74.976 Base-Backbone interact. energy: -1.176 local terms energy: -77.516607 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -13.742 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: 6 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -260.483526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.483526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.227672 (E_RNA) where: Base-Base interactions energy: -176.461 where: short stacking energy: -70.459 Base-Backbone interact. energy: -1.319 local terms energy: -83.447387 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -211.986427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.986427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.120091 (E_RNA) where: Base-Base interactions energy: -147.512 where: short stacking energy: -58.931 Base-Backbone interact. energy: -0.396 local terms energy: -67.211646 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -196.975847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.975847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.828010 (E_RNA) where: Base-Base interactions energy: -146.390 where: short stacking energy: -65.061 Base-Backbone interact. energy: -1.038 local terms energy: -65.399960 where: bonds (distance) C4'-P energy: -10.343 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 15.852 (S_DIST_RNA) chem. 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: -333.822977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.822977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.895068 (E_RNA) where: Base-Base interactions energy: -240.991 where: short stacking energy: -100.576 Base-Backbone interact. energy: -0.569 local terms energy: -92.335148 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -23.121 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: 7 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -334.581645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.581645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.619585 (E_RNA) where: Base-Base interactions energy: -232.815 where: short stacking energy: -89.154 Base-Backbone interact. energy: -0.435 local terms energy: -101.369560 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -24.396 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: 5 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -324.907589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.907589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.954591 (E_RNA) where: Base-Base interactions energy: -231.327 where: short stacking energy: -90.121 Base-Backbone interact. energy: -0.931 local terms energy: -92.696411 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -23.208 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: 1 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -320.143633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.143633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273800 (E_RNA) where: Base-Base interactions energy: -226.812 where: short stacking energy: -89.043 Base-Backbone interact. energy: 0.437 local terms energy: -93.898591 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -288.935969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.935969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.001895 (E_RNA) where: Base-Base interactions energy: -207.206 where: short stacking energy: -83.861 Base-Backbone interact. energy: 0.343 local terms energy: -82.138276 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -200.618277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.618277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.640535 (E_RNA) where: Base-Base interactions energy: -142.747 where: short stacking energy: -55.848 Base-Backbone interact. energy: -0.961 local terms energy: -60.933088 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -3.709 Dist. restrs. and SS energy: 4.022 (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: 6 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -238.394862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.394862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.322000 (E_RNA) where: Base-Base interactions energy: -172.976 where: short stacking energy: -68.597 Base-Backbone interact. energy: -0.262 local terms energy: -66.084498 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -13.071 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -199.510845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.510845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.480832 (E_RNA) where: Base-Base interactions energy: -135.776 where: short stacking energy: -53.769 Base-Backbone interact. energy: 0.377 local terms energy: -68.081725 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -332.042147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.042147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.042147 (E_RNA) where: Base-Base interactions energy: -244.716 where: short stacking energy: -95.340 Base-Backbone interact. energy: -0.990 local terms energy: -86.335856 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -333.411705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.411705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.487774 (E_RNA) where: Base-Base interactions energy: -236.013 where: short stacking energy: -94.916 Base-Backbone interact. energy: -0.602 local terms energy: -96.872296 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -25.267 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: 1 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -333.438184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.438184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.438184 (E_RNA) where: Base-Base interactions energy: -247.545 where: short stacking energy: -104.748 Base-Backbone interact. energy: -0.573 local terms energy: -85.319823 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -309.268378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.268378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.508110 (E_RNA) where: Base-Base interactions energy: -227.139 where: short stacking energy: -86.425 Base-Backbone interact. energy: 1.022 local terms energy: -83.391254 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -20.687 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: 252 Temperature: 1.157143 Total energy: -297.587246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.587246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.822775 (E_RNA) where: Base-Base interactions energy: -212.606 where: short stacking energy: -81.390 Base-Backbone interact. energy: -0.025 local terms energy: -85.191877 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -242.460709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.460709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.951151 (E_RNA) where: Base-Base interactions energy: -173.139 where: short stacking energy: -60.339 Base-Backbone interact. energy: -0.869 local terms energy: -69.943068 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -249.738879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.738879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.102144 (E_RNA) where: Base-Base interactions energy: -171.882 where: short stacking energy: -68.275 Base-Backbone interact. energy: 1.291 local terms energy: -80.511963 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -10.730 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -233.618913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.618913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.895978 (E_RNA) where: Base-Base interactions energy: -168.372 where: short stacking energy: -72.446 Base-Backbone interact. energy: -0.630 local terms energy: -65.893715 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -9.161 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -332.568558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.568558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.599511 (E_RNA) where: Base-Base interactions energy: -237.604 where: short stacking energy: -95.818 Base-Backbone interact. energy: -0.383 local terms energy: -94.611913 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -24.705 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: 253 Temperature: 0.964286 Total energy: -323.664285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.664285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.013122 (E_RNA) where: Base-Base interactions energy: -230.536 where: short stacking energy: -89.105 Base-Backbone interact. energy: -0.538 local terms energy: -92.939031 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -21.783 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: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -319.604377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.604377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.738175 (E_RNA) where: Base-Base interactions energy: -223.167 where: short stacking energy: -81.511 Base-Backbone interact. energy: -0.769 local terms energy: -95.802373 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -22.657 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: 5 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -310.753332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.753332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.375529 (E_RNA) where: Base-Base interactions energy: -215.901 where: short stacking energy: -90.763 Base-Backbone interact. energy: -0.238 local terms energy: -95.236493 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -294.985394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.985394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.002243 (E_RNA) where: Base-Base interactions energy: -212.432 where: short stacking energy: -83.954 Base-Backbone interact. energy: -0.420 local terms energy: -82.149644 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -245.093347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.093347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.015375 (E_RNA) where: Base-Base interactions energy: -170.741 where: short stacking energy: -63.493 Base-Backbone interact. energy: -0.420 local terms energy: -74.854482 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -15.723 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -236.780642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.780642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.139832 (E_RNA) where: Base-Base interactions energy: -175.611 where: short stacking energy: -65.878 Base-Backbone interact. energy: -0.754 local terms energy: -60.775184 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -4.752 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -10.200 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -221.575485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.575485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.747935 (E_RNA) where: Base-Base interactions energy: -157.933 where: short stacking energy: -72.159 Base-Backbone interact. energy: -0.231 local terms energy: -67.584034 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -7.421 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -327.921168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.921168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.956157 (E_RNA) where: Base-Base interactions energy: -232.602 where: short stacking energy: -100.532 Base-Backbone interact. energy: -0.755 local terms energy: -94.599640 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -23.166 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: 254 Temperature: 0.964286 Total energy: -330.109058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.109058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.219971 (E_RNA) where: Base-Base interactions energy: -238.957 where: short stacking energy: -93.927 Base-Backbone interact. energy: -0.566 local terms energy: -90.696755 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -22.538 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: 7 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -319.096838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.096838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.137013 (E_RNA) where: Base-Base interactions energy: -234.258 where: short stacking energy: -92.502 Base-Backbone interact. energy: 0.089 local terms energy: -84.968354 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -23.611 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: 5 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -312.142488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.142488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.307615 (E_RNA) where: Base-Base interactions energy: -228.004 where: short stacking energy: -81.038 Base-Backbone interact. energy: -0.376 local terms energy: -83.927808 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -284.627952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.627952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.710942 (E_RNA) where: Base-Base interactions energy: -206.248 where: short stacking energy: -75.329 Base-Backbone interact. energy: -0.719 local terms energy: -77.743853 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -248.963401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.963401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.207598 (E_RNA) where: Base-Base interactions energy: -178.495 where: short stacking energy: -67.312 Base-Backbone interact. energy: -0.242 local terms energy: -75.471159 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -12.454 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: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -202.117459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.117459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.901184 (E_RNA) where: Base-Base interactions energy: -150.910 where: short stacking energy: -61.847 Base-Backbone interact. energy: -0.775 local terms energy: -56.215641 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -11.196 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -11.049 Dist. restrs. and SS energy: 5.784 (S_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: 254 Temperature: 1.350000 Total energy: -229.907992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.907992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.820763 (E_RNA) where: Base-Base interactions energy: -167.214 where: short stacking energy: -60.369 Base-Backbone interact. energy: -0.560 local terms energy: -63.045915 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -5.779 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -351.604757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.604757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.618907 (E_RNA) where: Base-Base interactions energy: -252.495 where: short stacking energy: -104.175 Base-Backbone interact. energy: -0.932 local terms energy: -98.192158 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -24.625 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: 255 Temperature: 0.964286 Total energy: -338.715734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.715734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.738902 (E_RNA) where: Base-Base interactions energy: -243.644 where: short stacking energy: -93.303 Base-Backbone interact. energy: -1.296 local terms energy: -93.798630 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -21.958 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: 7 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -316.345521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.345521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.459386 (E_RNA) where: Base-Base interactions energy: -229.102 where: short stacking energy: -88.831 Base-Backbone interact. energy: -0.233 local terms energy: -87.124432 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -22.544 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: 8 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -302.509204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.509204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.816727 (E_RNA) where: Base-Base interactions energy: -217.390 where: short stacking energy: -86.015 Base-Backbone interact. energy: -1.145 local terms energy: -84.281549 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -17.283 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -291.998462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.998462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.497558 (E_RNA) where: Base-Base interactions energy: -206.530 where: short stacking energy: -77.766 Base-Backbone interact. energy: -0.415 local terms energy: -85.553154 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -252.567440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.567440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.784385 (E_RNA) where: Base-Base interactions energy: -173.670 where: short stacking energy: -76.322 Base-Backbone interact. energy: -0.716 local terms energy: -79.399230 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 1.217 (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: 255 Temperature: 1.285714 Total energy: -201.432036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.432036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.090972 (E_RNA) where: Base-Base interactions energy: -150.144 where: short stacking energy: -47.380 Base-Backbone interact. energy: -0.344 local terms energy: -59.602153 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -220.296534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.296534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.150994 (E_RNA) where: Base-Base interactions energy: -157.589 where: short stacking energy: -60.422 Base-Backbone interact. energy: 0.193 local terms energy: -68.754876 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -345.778498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.778498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.885300 (E_RNA) where: Base-Base interactions energy: -239.910 where: short stacking energy: -102.760 Base-Backbone interact. energy: -0.811 local terms energy: -105.164279 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -27.749 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: 1 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -319.374487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.374487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.434342 (E_RNA) where: Base-Base interactions energy: -230.647 where: short stacking energy: -88.437 Base-Backbone interact. energy: -0.459 local terms energy: -88.328386 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -19.845 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: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -321.302606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.302606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.551565 (E_RNA) where: Base-Base interactions energy: -221.006 where: short stacking energy: -90.947 Base-Backbone interact. energy: -0.372 local terms energy: -100.173886 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -23.872 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: 8 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -297.900481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.900481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.093365 (E_RNA) where: Base-Base interactions energy: -215.036 where: short stacking energy: -74.040 Base-Backbone interact. energy: -0.803 local terms energy: -82.254786 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -298.745482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.745482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.958081 (E_RNA) where: Base-Base interactions energy: -213.734 where: short stacking energy: -78.162 Base-Backbone interact. energy: -1.104 local terms energy: -84.120342 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -264.691934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.691934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.078009 (E_RNA) where: Base-Base interactions energy: -186.383 where: short stacking energy: -77.920 Base-Backbone interact. energy: -0.025 local terms energy: -78.670558 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -215.664766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.664766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.419154 (E_RNA) where: Base-Base interactions energy: -149.041 where: short stacking energy: -58.827 Base-Backbone interact. energy: 1.567 local terms energy: -72.944600 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. 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: -192.209448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.209448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.278091 (E_RNA) where: Base-Base interactions energy: -126.196 where: short stacking energy: -41.311 Base-Backbone interact. energy: 1.714 local terms energy: -77.795902 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 10.069 (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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -339.789180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.789180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.800206 (E_RNA) where: Base-Base interactions energy: -237.329 where: short stacking energy: -99.083 Base-Backbone interact. energy: -0.343 local terms energy: -102.128209 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -315.270170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.270170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.342071 (E_RNA) where: Base-Base interactions energy: -228.488 where: short stacking energy: -89.195 Base-Backbone interact. energy: -0.165 local terms energy: -86.688811 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -318.547635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.547635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.646953 (E_RNA) where: Base-Base interactions energy: -227.038 where: short stacking energy: -93.652 Base-Backbone interact. energy: -0.691 local terms energy: -90.917575 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -302.852413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.852413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.901771 (E_RNA) where: Base-Base interactions energy: -215.936 where: short stacking energy: -81.463 Base-Backbone interact. energy: -0.506 local terms energy: -86.459411 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -17.973 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: 257 Temperature: 1.157143 Total energy: -292.905845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.905845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.982936 (E_RNA) where: Base-Base interactions energy: -221.070 where: short stacking energy: -87.175 Base-Backbone interact. energy: -0.124 local terms energy: -71.788446 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -2.382 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -269.594027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.594027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.225978 (E_RNA) where: Base-Base interactions energy: -192.165 where: short stacking energy: -74.031 Base-Backbone interact. energy: -0.099 local terms energy: -77.961652 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -19.000 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: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -221.608322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.608322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.426536 (E_RNA) where: Base-Base interactions energy: -148.776 where: short stacking energy: -52.613 Base-Backbone interact. energy: -1.025 local terms energy: -72.625550 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -14.575 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. 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: -183.906831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.906831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.755275 (E_RNA) where: Base-Base interactions energy: -125.159 where: short stacking energy: -51.455 Base-Backbone interact. energy: -0.245 local terms energy: -70.351517 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 11.848 (S_DIST_RNA) chem. 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: -320.803298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.803298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.877102 (E_RNA) where: Base-Base interactions energy: -233.185 where: short stacking energy: -91.957 Base-Backbone interact. energy: -0.830 local terms energy: -86.862047 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -23.124 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: 4 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -333.936246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.936246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.005108 (E_RNA) where: Base-Base interactions energy: -234.770 where: short stacking energy: -96.522 Base-Backbone interact. energy: -0.507 local terms energy: -98.728178 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -310.904027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.904027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.070497 (E_RNA) where: Base-Base interactions energy: -227.877 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.710 local terms energy: -82.482682 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -24.058 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: 258 Temperature: 1.092857 Total energy: -316.313904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.313904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.432373 (E_RNA) where: Base-Base interactions energy: -220.017 where: short stacking energy: -83.855 Base-Backbone interact. energy: -0.261 local terms energy: -96.154996 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -20.652 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: 258 Temperature: 1.157143 Total energy: -307.810114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.810114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.864812 (E_RNA) where: Base-Base interactions energy: -227.948 where: short stacking energy: -91.906 Base-Backbone interact. energy: -0.093 local terms energy: -79.823410 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -20.884 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: 6 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -281.577442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.577442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.577442 (E_RNA) where: Base-Base interactions energy: -200.385 where: short stacking energy: -79.188 Base-Backbone interact. energy: -0.429 local terms energy: -80.763551 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -197.278637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.278637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.158083 (E_RNA) where: Base-Base interactions energy: -127.181 where: short stacking energy: -39.554 Base-Backbone interact. energy: -0.438 local terms energy: -70.539940 where: bonds (distance) C4'-P energy: -9.563 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -202.557326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.557326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.972242 (E_RNA) where: Base-Base interactions energy: -140.126 where: short stacking energy: -64.151 Base-Backbone interact. energy: -0.332 local terms energy: -66.513534 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -10.928 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -318.335106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.335106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.364478 (E_RNA) where: Base-Base interactions energy: -226.106 where: short stacking energy: -86.053 Base-Backbone interact. energy: -0.386 local terms energy: -91.871761 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -338.848570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.848570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.921402 (E_RNA) where: Base-Base interactions energy: -239.493 where: short stacking energy: -96.283 Base-Backbone interact. energy: 0.414 local terms energy: -99.842483 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -26.616 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: 259 Temperature: 1.028571 Total energy: -318.803243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.803243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.879443 (E_RNA) where: Base-Base interactions energy: -226.582 where: short stacking energy: -90.752 Base-Backbone interact. energy: -0.086 local terms energy: -92.211077 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -24.677 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: 5 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -301.251434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.251434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.405463 (E_RNA) where: Base-Base interactions energy: -221.869 where: short stacking energy: -83.423 Base-Backbone interact. energy: 1.108 local terms energy: -80.644292 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -17.848 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: 8 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -288.139657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.139657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.632881 (E_RNA) where: Base-Base interactions energy: -209.932 where: short stacking energy: -80.734 Base-Backbone interact. energy: 0.071 local terms energy: -78.771158 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -9.394 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -20.930 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: 6 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -264.986620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.986620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.990879 (E_RNA) where: Base-Base interactions energy: -191.375 where: short stacking energy: -71.940 Base-Backbone interact. energy: -0.733 local terms energy: -72.883123 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -19.465 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: 259 Temperature: 1.285714 Total energy: -197.881818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.881818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.757494 (E_RNA) where: Base-Base interactions energy: -142.090 where: short stacking energy: -53.363 Base-Backbone interact. energy: -0.491 local terms energy: -59.177106 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -3.507 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -190.415533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.415533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.669398 (E_RNA) where: Base-Base interactions energy: -136.376 where: short stacking energy: -50.981 Base-Backbone interact. energy: -0.501 local terms energy: -56.792616 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 3.254 (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: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -337.041559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.041559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.128471 (E_RNA) where: Base-Base interactions energy: -239.967 where: short stacking energy: -104.701 Base-Backbone interact. energy: 1.677 local terms energy: -98.838185 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -27.440 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: 1 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -314.253773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.253773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.495207 (E_RNA) where: Base-Base interactions energy: -221.618 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.517 local terms energy: -92.360136 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -19.871 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: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -328.597096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.597096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.645541 (E_RNA) where: Base-Base interactions energy: -245.077 where: short stacking energy: -97.953 Base-Backbone interact. energy: -0.274 local terms energy: -83.294018 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -20.445 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: 260 Temperature: 1.092857 Total energy: -315.110836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.110836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.295645 (E_RNA) where: Base-Base interactions energy: -230.500 where: short stacking energy: -93.981 Base-Backbone interact. energy: -0.488 local terms energy: -84.307822 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -292.204860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.204860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.234495 (E_RNA) where: Base-Base interactions energy: -221.575 where: short stacking energy: -78.215 Base-Backbone interact. energy: -0.530 local terms energy: -70.129052 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -4.711 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -260.571156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.571156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.755402 (E_RNA) where: Base-Base interactions energy: -187.505 where: short stacking energy: -71.161 Base-Backbone interact. energy: 0.819 local terms energy: -74.069623 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -189.372797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.372797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.482679 (E_RNA) where: Base-Base interactions energy: -130.172 where: short stacking energy: -48.955 Base-Backbone interact. energy: -2.024 local terms energy: -62.286306 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -189.978594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.978594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.436795 (E_RNA) where: Base-Base interactions energy: -137.108 where: short stacking energy: -51.237 Base-Backbone interact. energy: 0.316 local terms energy: -57.644637 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 4.458 (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: 261 Temperature: 0.900000 Total energy: -337.974170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.974170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.079025 (E_RNA) where: Base-Base interactions energy: -239.980 where: short stacking energy: -98.437 Base-Backbone interact. energy: -0.623 local terms energy: -97.475331 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -335.272630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.272630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.436882 (E_RNA) where: Base-Base interactions energy: -245.358 where: short stacking energy: -100.559 Base-Backbone interact. energy: 0.121 local terms energy: -90.199339 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -307.348505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.348505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.400059 (E_RNA) where: Base-Base interactions energy: -231.533 where: short stacking energy: -87.196 Base-Backbone interact. energy: -1.394 local terms energy: -74.472998 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -20.958 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: 7 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -302.320472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.320472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.365935 (E_RNA) where: Base-Base interactions energy: -206.993 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.895 local terms energy: -94.478108 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -21.217 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: 8 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -305.022604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.022604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.087195 (E_RNA) where: Base-Base interactions energy: -222.393 where: short stacking energy: -84.509 Base-Backbone interact. energy: -0.467 local terms energy: -82.226490 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -20.899 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: 261 Temperature: 1.221429 Total energy: -268.089225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.089225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.386291 (E_RNA) where: Base-Base interactions energy: -189.304 where: short stacking energy: -75.956 Base-Backbone interact. energy: -0.064 local terms energy: -79.018182 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -18.767 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: 261 Temperature: 1.285714 Total energy: -213.984056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.984056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.486257 (E_RNA) where: Base-Base interactions energy: -143.432 where: short stacking energy: -55.889 Base-Backbone interact. energy: -0.466 local terms energy: -71.588248 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -13.316 Dist. restrs. and SS energy: 1.502 (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: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -186.661713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.661713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.185342 (E_RNA) where: Base-Base interactions energy: -126.287 where: short stacking energy: -47.556 Base-Backbone interact. energy: -0.814 local terms energy: -64.084196 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -329.764585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.764585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.772369 (E_RNA) where: Base-Base interactions energy: -235.432 where: short stacking energy: -93.282 Base-Backbone interact. energy: -0.551 local terms energy: -93.789849 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -338.377956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.377956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.517141 (E_RNA) where: Base-Base interactions energy: -238.880 where: short stacking energy: -99.446 Base-Backbone interact. energy: -0.497 local terms energy: -99.140646 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -22.319 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: 7 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -305.650819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.650819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.789601 (E_RNA) where: Base-Base interactions energy: -220.956 where: short stacking energy: -84.201 Base-Backbone interact. energy: -0.495 local terms energy: -84.339108 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -21.178 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: 1 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -312.362297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.362297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.411857 (E_RNA) where: Base-Base interactions energy: -215.530 where: short stacking energy: -84.265 Base-Backbone interact. energy: -1.147 local terms energy: -95.735571 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -20.850 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: 8 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -315.022933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.022933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.212032 (E_RNA) where: Base-Base interactions energy: -232.566 where: short stacking energy: -91.577 Base-Backbone interact. energy: 1.384 local terms energy: -84.029646 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -22.105 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: 6 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -268.518319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.518319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.810202 (E_RNA) where: Base-Base interactions energy: -178.471 where: short stacking energy: -68.614 Base-Backbone interact. energy: -0.626 local terms energy: -89.713432 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -203.485797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.485797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.503265 (E_RNA) where: Base-Base interactions energy: -138.050 where: short stacking energy: -62.920 Base-Backbone interact. energy: -0.429 local terms energy: -72.024199 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -173.889637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.889637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.579638 (E_RNA) where: Base-Base interactions energy: -118.991 where: short stacking energy: -48.281 Base-Backbone interact. energy: 0.633 local terms energy: -68.222148 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: 12.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -338.147307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.147307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.513632 (E_RNA) where: Base-Base interactions energy: -239.647 where: short stacking energy: -101.149 Base-Backbone interact. energy: -0.869 local terms energy: -97.998117 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -338.777932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.777932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.031238 (E_RNA) where: Base-Base interactions energy: -243.716 where: short stacking energy: -91.697 Base-Backbone interact. energy: -0.505 local terms energy: -94.810083 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -303.137676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.137676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.283796 (E_RNA) where: Base-Base interactions energy: -218.490 where: short stacking energy: -87.682 Base-Backbone interact. energy: -1.773 local terms energy: -83.021049 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -24.223 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: 8 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -302.824300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.824300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.229824 (E_RNA) where: Base-Base interactions energy: -222.733 where: short stacking energy: -87.978 Base-Backbone interact. energy: 0.346 local terms energy: -80.843331 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -305.938007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.938007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.088961 (E_RNA) where: Base-Base interactions energy: -213.942 where: short stacking energy: -83.653 Base-Backbone interact. energy: -0.401 local terms energy: -91.745636 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -24.252 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: 6 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -261.331313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.331313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.557144 (E_RNA) where: Base-Base interactions energy: -189.144 where: short stacking energy: -68.539 Base-Backbone interact. energy: -0.134 local terms energy: -72.278783 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -20.657 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: 263 Temperature: 1.285714 Total energy: -188.414187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.414187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.274602 (E_RNA) where: Base-Base interactions energy: -122.947 where: short stacking energy: -49.396 Base-Backbone interact. energy: -0.995 local terms energy: -68.332852 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. 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: -211.063008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.063008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.019097 (E_RNA) where: Base-Base interactions energy: -153.823 where: short stacking energy: -46.511 Base-Backbone interact. energy: -0.244 local terms energy: -57.952093 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.956 (S_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: -339.988083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.988083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.057070 (E_RNA) where: Base-Base interactions energy: -249.929 where: short stacking energy: -96.603 Base-Backbone interact. energy: 1.064 local terms energy: -91.192013 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -335.743719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.743719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.846841 (E_RNA) where: Base-Base interactions energy: -239.463 where: short stacking energy: -90.699 Base-Backbone interact. energy: -0.645 local terms energy: -95.738468 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -22.420 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: 8 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -310.432734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.432734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.526413 (E_RNA) where: Base-Base interactions energy: -215.598 where: short stacking energy: -87.594 Base-Backbone interact. energy: -0.476 local terms energy: -94.452701 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -21.445 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: 264 Temperature: 1.092857 Total energy: -293.674650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.674650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.847938 (E_RNA) where: Base-Base interactions energy: -207.667 where: short stacking energy: -84.563 Base-Backbone interact. energy: -0.832 local terms energy: -85.348771 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -290.661868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.661868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.995373 (E_RNA) where: Base-Base interactions energy: -211.769 where: short stacking energy: -86.464 Base-Backbone interact. energy: -1.036 local terms energy: -78.191053 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -22.183 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: 1 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -282.017305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.017305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.293670 (E_RNA) where: Base-Base interactions energy: -207.074 where: short stacking energy: -77.754 Base-Backbone interact. energy: -0.143 local terms energy: -75.077432 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -213.991530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.991530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.671647 (E_RNA) where: Base-Base interactions energy: -149.796 where: short stacking energy: -55.095 Base-Backbone interact. energy: 2.219 local terms energy: -69.095346 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 2.680 (S_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: 264 Temperature: 1.350000 Total energy: -180.656189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.656189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.340304 (E_RNA) where: Base-Base interactions energy: -132.395 where: short stacking energy: -54.220 Base-Backbone interact. energy: -0.122 local terms energy: -53.822506 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -8.449 flat angles C4'-P-C4' energy: -10.205 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -344.287786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.287786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.483162 (E_RNA) where: Base-Base interactions energy: -247.660 where: short stacking energy: -95.796 Base-Backbone interact. energy: -0.489 local terms energy: -96.333946 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -338.615973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.615973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.725411 (E_RNA) where: Base-Base interactions energy: -239.769 where: short stacking energy: -93.500 Base-Backbone interact. energy: 0.204 local terms energy: -99.160372 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -316.268042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.268042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.437972 (E_RNA) where: Base-Base interactions energy: -221.391 where: short stacking energy: -94.000 Base-Backbone interact. energy: -0.406 local terms energy: -94.641508 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -22.959 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: 6 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -289.598954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.598954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.692217 (E_RNA) where: Base-Base interactions energy: -197.705 where: short stacking energy: -81.553 Base-Backbone interact. energy: -0.127 local terms energy: -91.859753 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -20.090 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: 7 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -306.241203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.241203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.542014 (E_RNA) where: Base-Base interactions energy: -214.503 where: short stacking energy: -89.384 Base-Backbone interact. energy: -1.069 local terms energy: -90.969895 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -23.650 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: 2 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -221.136308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.136308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.914109 (E_RNA) where: Base-Base interactions energy: -152.599 where: short stacking energy: -67.369 Base-Backbone interact. energy: -0.109 local terms energy: -74.206255 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 5.778 (S_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: 265 Temperature: 1.285714 Total energy: -256.750800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.750800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.653627 (E_RNA) where: Base-Base interactions energy: -172.011 where: short stacking energy: -68.122 Base-Backbone interact. energy: -0.611 local terms energy: -85.031658 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 0.903 (S_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: 265 Temperature: 1.350000 Total energy: -184.720908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.720908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.091196 (E_RNA) where: Base-Base interactions energy: -131.034 where: short stacking energy: -52.621 Base-Backbone interact. energy: -0.273 local terms energy: -59.784207 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -7.996 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -334.441981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.441981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.501925 (E_RNA) where: Base-Base interactions energy: -237.122 where: short stacking energy: -100.236 Base-Backbone interact. energy: -0.728 local terms energy: -96.652416 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -26.674 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: 266 Temperature: 0.964286 Total energy: -332.321514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.321514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.441076 (E_RNA) where: Base-Base interactions energy: -246.205 where: short stacking energy: -94.167 Base-Backbone interact. energy: -1.203 local terms energy: -85.033459 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -24.067 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: 8 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -304.187342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.187342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.188934 (E_RNA) where: Base-Base interactions energy: -214.429 where: short stacking energy: -89.974 Base-Backbone interact. energy: -0.447 local terms energy: -89.312935 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -20.829 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -284.399450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.399450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.459644 (E_RNA) where: Base-Base interactions energy: -201.428 where: short stacking energy: -78.950 Base-Backbone interact. energy: -0.265 local terms energy: -82.766678 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -19.360 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: 7 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -301.821616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.821616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.070167 (E_RNA) where: Base-Base interactions energy: -209.165 where: short stacking energy: -78.787 Base-Backbone interact. energy: -0.479 local terms energy: -92.426503 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -232.350317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.350317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.752444 (E_RNA) where: Base-Base interactions energy: -159.276 where: short stacking energy: -60.559 Base-Backbone interact. energy: -1.850 local terms energy: -72.626064 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 1.402 (S_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: 266 Temperature: 1.285714 Total energy: -290.538144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.538144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.695590 (E_RNA) where: Base-Base interactions energy: -211.764 where: short stacking energy: -78.279 Base-Backbone interact. energy: -0.204 local terms energy: -78.727497 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -176.303882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.303882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.551259 (E_RNA) where: Base-Base interactions energy: -109.297 where: short stacking energy: -45.818 Base-Backbone interact. energy: -0.363 local terms energy: -77.891335 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 11.247 (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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -337.760054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.760054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.965846 (E_RNA) where: Base-Base interactions energy: -241.647 where: short stacking energy: -97.613 Base-Backbone interact. energy: 0.409 local terms energy: -96.728040 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -332.953747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.953747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.074830 (E_RNA) where: Base-Base interactions energy: -238.483 where: short stacking energy: -91.406 Base-Backbone interact. energy: -0.126 local terms energy: -94.466347 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -25.203 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: 267 Temperature: 1.028571 Total energy: -301.366537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.366537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.386453 (E_RNA) where: Base-Base interactions energy: -225.838 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.677 local terms energy: -74.871037 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -15.237 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: 267 Temperature: 1.092857 Total energy: -307.265262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.265262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.318419 (E_RNA) where: Base-Base interactions energy: -215.150 where: short stacking energy: -79.946 Base-Backbone interact. energy: -0.641 local terms energy: -91.527080 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -24.407 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: 6 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -274.245320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.245320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.438591 (E_RNA) where: Base-Base interactions energy: -196.233 where: short stacking energy: -72.188 Base-Backbone interact. energy: -0.763 local terms energy: -77.442516 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -307.378934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.378934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.498326 (E_RNA) where: Base-Base interactions energy: -217.281 where: short stacking energy: -84.550 Base-Backbone interact. energy: -0.577 local terms energy: -89.639920 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -223.422434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.422434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.103043 (E_RNA) where: Base-Base interactions energy: -155.585 where: short stacking energy: -53.473 Base-Backbone interact. energy: -0.233 local terms energy: -71.284550 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -11.284 Dist. restrs. and SS energy: 3.681 (S_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: 267 Temperature: 1.350000 Total energy: -188.040797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.040797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.700080 (E_RNA) where: Base-Base interactions energy: -129.969 where: short stacking energy: -44.364 Base-Backbone interact. energy: 0.477 local terms energy: -62.207362 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -8.039 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -8.956 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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -333.011603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.011603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.011603 (E_RNA) where: Base-Base interactions energy: -234.735 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.490 local terms energy: -97.786560 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -333.307526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.307526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.616212 (E_RNA) where: Base-Base interactions energy: -238.255 where: short stacking energy: -96.819 Base-Backbone interact. energy: -1.107 local terms energy: -94.253614 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -25.617 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: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -315.751709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.751709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.802672 (E_RNA) where: Base-Base interactions energy: -227.995 where: short stacking energy: -85.738 Base-Backbone interact. energy: -0.523 local terms energy: -87.284420 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -299.624600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.624600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.738874 (E_RNA) where: Base-Base interactions energy: -205.856 where: short stacking energy: -78.500 Base-Backbone interact. energy: -0.469 local terms energy: -93.413735 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -292.380725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.380725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.489464 (E_RNA) where: Base-Base interactions energy: -205.546 where: short stacking energy: -74.957 Base-Backbone interact. energy: -0.311 local terms energy: -86.631957 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -17.723 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: 6 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -267.818985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.818985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.977705 (E_RNA) where: Base-Base interactions energy: -194.396 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.282 local terms energy: -73.299992 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -13.439 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -210.578355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.578355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.856480 (E_RNA) where: Base-Base interactions energy: -130.206 where: short stacking energy: -48.844 Base-Backbone interact. energy: -0.243 local terms energy: -85.407580 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 5.278 (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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -208.378280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.378280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.371962 (E_RNA) where: Base-Base interactions energy: -130.121 where: short stacking energy: -59.914 Base-Backbone interact. energy: -0.131 local terms energy: -84.120137 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 5.994 (S_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: 269 Temperature: 0.900000 Total energy: -338.766394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.766394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.001423 (E_RNA) where: Base-Base interactions energy: -247.575 where: short stacking energy: -91.727 Base-Backbone interact. energy: -1.028 local terms energy: -90.398818 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -330.364078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.364078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.445432 (E_RNA) where: Base-Base interactions energy: -238.691 where: short stacking energy: -94.012 Base-Backbone interact. energy: -0.382 local terms energy: -91.372022 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -305.859022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.859022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.859022 (E_RNA) where: Base-Base interactions energy: -221.608 where: short stacking energy: -79.916 Base-Backbone interact. energy: -0.333 local terms energy: -83.918094 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -307.106969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.106969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.380947 (E_RNA) where: Base-Base interactions energy: -223.837 where: short stacking energy: -85.633 Base-Backbone interact. energy: -0.365 local terms energy: -83.178984 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -18.765 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: 1 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -291.749076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.749076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.749076 (E_RNA) where: Base-Base interactions energy: -221.552 where: short stacking energy: -77.516 Base-Backbone interact. energy: 3.115 local terms energy: -73.312764 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -260.560014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.560014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.120576 (E_RNA) where: Base-Base interactions energy: -184.103 where: short stacking energy: -64.605 Base-Backbone interact. energy: -0.939 local terms energy: -76.078771 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. 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: -213.278254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.278254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.450730 (E_RNA) where: Base-Base interactions energy: -148.216 where: short stacking energy: -56.727 Base-Backbone interact. energy: -0.627 local terms energy: -66.607528 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -2.797 tors. eta vs tors. theta energy: -11.347 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -210.355924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.355924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.235469 (E_RNA) where: Base-Base interactions energy: -143.895 where: short stacking energy: -64.315 Base-Backbone interact. energy: -0.769 local terms energy: -69.571372 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -2.558 tors. eta vs tors. theta energy: -18.005 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: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -338.572893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.572893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.929918 (E_RNA) where: Base-Base interactions energy: -234.423 where: short stacking energy: -93.895 Base-Backbone interact. energy: 0.929 local terms energy: -105.436029 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -26.207 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: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -324.656907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.656907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.764522 (E_RNA) where: Base-Base interactions energy: -233.794 where: short stacking energy: -85.597 Base-Backbone interact. energy: -1.265 local terms energy: -89.705196 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -24.190 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: 270 Temperature: 1.028571 Total energy: -320.280349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.280349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457688 (E_RNA) where: Base-Base interactions energy: -230.667 where: short stacking energy: -91.715 Base-Backbone interact. energy: -0.341 local terms energy: -89.449708 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -21.699 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: 270 Temperature: 1.092857 Total energy: -315.485131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.485131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.710119 (E_RNA) where: Base-Base interactions energy: -232.338 where: short stacking energy: -95.951 Base-Backbone interact. energy: 1.009 local terms energy: -84.380668 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -22.905 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: 1 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -291.681736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.681736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.802960 (E_RNA) where: Base-Base interactions energy: -210.686 where: short stacking energy: -81.051 Base-Backbone interact. energy: -0.988 local terms energy: -80.129119 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -16.817 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: 270 Temperature: 1.221429 Total energy: -266.037071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.037071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.238110 (E_RNA) where: Base-Base interactions energy: -182.793 where: short stacking energy: -69.831 Base-Backbone interact. energy: -0.168 local terms energy: -83.277772 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -15.116 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: 2 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -209.101849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.101849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.934325 (E_RNA) where: Base-Base interactions energy: -138.138 where: short stacking energy: -55.340 Base-Backbone interact. energy: -1.697 local terms energy: -70.100136 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -210.138748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.138748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.143131 (E_RNA) where: Base-Base interactions energy: -146.089 where: short stacking energy: -57.105 Base-Backbone interact. energy: -0.573 local terms energy: -67.480459 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -337.318282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.318282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.390859 (E_RNA) where: Base-Base interactions energy: -243.413 where: short stacking energy: -94.738 Base-Backbone interact. energy: -0.948 local terms energy: -93.029874 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -15.271 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: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -322.502408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.502408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.519897 (E_RNA) where: Base-Base interactions energy: -226.348 where: short stacking energy: -90.772 Base-Backbone interact. energy: -0.283 local terms energy: -95.888572 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -325.608255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.608255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.740580 (E_RNA) where: Base-Base interactions energy: -241.837 where: short stacking energy: -93.733 Base-Backbone interact. energy: -1.100 local terms energy: -82.803686 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -23.053 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: 1 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -317.084696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.084696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.290847 (E_RNA) where: Base-Base interactions energy: -220.601 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.851 local terms energy: -95.839413 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -23.501 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: 7 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -308.924975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.924975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.948942 (E_RNA) where: Base-Base interactions energy: -233.688 where: short stacking energy: -91.853 Base-Backbone interact. energy: 1.758 local terms energy: -77.019585 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -22.287 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: 6 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -267.288939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.288939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.443793 (E_RNA) where: Base-Base interactions energy: -184.924 where: short stacking energy: -70.102 Base-Backbone interact. energy: -0.894 local terms energy: -81.625948 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -13.501 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: 271 Temperature: 1.285714 Total energy: -215.327320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.327320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.630995 (E_RNA) where: Base-Base interactions energy: -149.444 where: short stacking energy: -55.266 Base-Backbone interact. energy: -0.408 local terms energy: -73.779554 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -8.243 Dist. restrs. and SS energy: 8.304 (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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -188.656641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.656641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.011063 (E_RNA) where: Base-Base interactions energy: -138.447 where: short stacking energy: -49.678 Base-Backbone interact. energy: 3.304 local terms energy: -55.867302 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -9.496 flat angles C4'-P-C4' energy: -7.957 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. 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: -335.826615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.826615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.845978 (E_RNA) where: Base-Base interactions energy: -242.897 where: short stacking energy: -104.900 Base-Backbone interact. energy: -1.016 local terms energy: -91.932628 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -24.372 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: 272 Temperature: 0.964286 Total energy: -322.345317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.345317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.348324 (E_RNA) where: Base-Base interactions energy: -226.956 where: short stacking energy: -92.438 Base-Backbone interact. energy: -0.689 local terms energy: -94.703590 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -317.174821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.174821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.570636 (E_RNA) where: Base-Base interactions energy: -226.735 where: short stacking energy: -99.876 Base-Backbone interact. energy: -1.665 local terms energy: -89.171025 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -303.707667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.707667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.730599 (E_RNA) where: Base-Base interactions energy: -221.760 where: short stacking energy: -84.910 Base-Backbone interact. energy: -0.317 local terms energy: -81.653972 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -20.387 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: 7 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -299.646148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.646148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.917492 (E_RNA) where: Base-Base interactions energy: -209.935 where: short stacking energy: -85.869 Base-Backbone interact. energy: -1.386 local terms energy: -88.595869 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -21.109 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: 6 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -270.059969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.059969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.305821 (E_RNA) where: Base-Base interactions energy: -194.539 where: short stacking energy: -76.667 Base-Backbone interact. energy: -0.169 local terms energy: -75.597815 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -10.509 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -224.985482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.985482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.901099 (E_RNA) where: Base-Base interactions energy: -144.331 where: short stacking energy: -57.952 Base-Backbone interact. energy: -0.824 local terms energy: -82.746769 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. 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: -198.831307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.831307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.353038 (E_RNA) where: Base-Base interactions energy: -137.427 where: short stacking energy: -63.728 Base-Backbone interact. energy: -0.934 local terms energy: -63.991583 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -337.722998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.722998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.927567 (E_RNA) where: Base-Base interactions energy: -239.661 where: short stacking energy: -96.492 Base-Backbone interact. energy: -0.140 local terms energy: -98.127127 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -26.587 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: 8 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -331.678917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.678917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.973056 (E_RNA) where: Base-Base interactions energy: -232.877 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.583 local terms energy: -98.513125 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -24.512 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: 1 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -312.222008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.222008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.371676 (E_RNA) where: Base-Base interactions energy: -226.852 where: short stacking energy: -87.240 Base-Backbone interact. energy: 0.713 local terms energy: -86.232726 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -310.096712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.096712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.177943 (E_RNA) where: Base-Base interactions energy: -227.866 where: short stacking energy: -85.612 Base-Backbone interact. energy: -0.822 local terms energy: -81.490432 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -22.032 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: 5 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -302.196663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.196663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.313074 (E_RNA) where: Base-Base interactions energy: -217.728 where: short stacking energy: -75.748 Base-Backbone interact. energy: -0.256 local terms energy: -84.329003 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -20.454 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: 6 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -274.375760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.375760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.529375 (E_RNA) where: Base-Base interactions energy: -181.380 where: short stacking energy: -72.400 Base-Backbone interact. energy: -0.021 local terms energy: -93.128169 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -22.936 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: 3 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -228.137334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.137334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.808139 (E_RNA) where: Base-Base interactions energy: -160.499 where: short stacking energy: -71.801 Base-Backbone interact. energy: -0.454 local terms energy: -69.855079 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. 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: -210.233324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.233324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.110315 (E_RNA) where: Base-Base interactions energy: -138.513 where: short stacking energy: -53.323 Base-Backbone interact. energy: 0.321 local terms energy: -76.917920 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -13.407 Dist. restrs. and SS energy: 4.877 (S_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: 274 Temperature: 0.900000 Total energy: -336.714085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.714085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.783914 (E_RNA) where: Base-Base interactions energy: -232.371 where: short stacking energy: -99.795 Base-Backbone interact. energy: -0.509 local terms energy: -103.903777 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -24.943 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: 4 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -329.389253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.389253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.464690 (E_RNA) where: Base-Base interactions energy: -234.266 where: short stacking energy: -93.556 Base-Backbone interact. energy: -0.143 local terms energy: -95.055540 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -24.164 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: 1 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -314.651534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.651534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.810034 (E_RNA) where: Base-Base interactions energy: -227.232 where: short stacking energy: -87.353 Base-Backbone interact. energy: -0.229 local terms energy: -87.348894 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -20.363 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: 7 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -306.992058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.992058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.040751 (E_RNA) where: Base-Base interactions energy: -224.318 where: short stacking energy: -83.542 Base-Backbone interact. energy: -1.142 local terms energy: -81.581039 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -17.754 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: 6 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -284.813435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.813435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.970937 (E_RNA) where: Base-Base interactions energy: -199.449 where: short stacking energy: -81.117 Base-Backbone interact. energy: -0.479 local terms energy: -85.043125 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -312.637633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.637633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.784900 (E_RNA) where: Base-Base interactions energy: -228.574 where: short stacking energy: -89.156 Base-Backbone interact. energy: -0.207 local terms energy: -84.003866 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -198.417423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.417423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.401824 (E_RNA) where: Base-Base interactions energy: -136.128 where: short stacking energy: -46.271 Base-Backbone interact. energy: -0.379 local terms energy: -63.894691 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 1.984 (S_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: 274 Temperature: 1.350000 Total energy: -210.789329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.789329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.686662 (E_RNA) where: Base-Base interactions energy: -143.239 where: short stacking energy: -52.358 Base-Backbone interact. energy: -0.289 local terms energy: -70.158457 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -11.475 Dist. restrs. and SS energy: 2.897 (S_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: 275 Temperature: 0.900000 Total energy: -328.295568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.295568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.351972 (E_RNA) where: Base-Base interactions energy: -232.139 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.817 local terms energy: -95.395685 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -25.027 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: 1 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -331.031544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.031544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.038656 (E_RNA) where: Base-Base interactions energy: -233.507 where: short stacking energy: -94.654 Base-Backbone interact. energy: 0.247 local terms energy: -97.778456 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -24.987 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: 4 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -328.464017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.464017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.732311 (E_RNA) where: Base-Base interactions energy: -231.893 where: short stacking energy: -93.374 Base-Backbone interact. energy: -0.653 local terms energy: -96.186680 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -27.319 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: 275 Temperature: 1.092857 Total energy: -302.340315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.340315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.351372 (E_RNA) where: Base-Base interactions energy: -217.770 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.318 local terms energy: -84.263539 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -20.965 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: 6 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -271.440872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.440872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.790895 (E_RNA) where: Base-Base interactions energy: -186.911 where: short stacking energy: -71.640 Base-Backbone interact. energy: 0.672 local terms energy: -85.552019 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -315.326817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.326817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.532871 (E_RNA) where: Base-Base interactions energy: -232.629 where: short stacking energy: -89.605 Base-Backbone interact. energy: -0.423 local terms energy: -82.480320 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -11.126 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: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -220.141082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.141082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.488572 (E_RNA) where: Base-Base interactions energy: -149.301 where: short stacking energy: -61.117 Base-Backbone interact. energy: 0.456 local terms energy: -72.643668 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -14.491 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -203.066082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.066082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.465079 (E_RNA) where: Base-Base interactions energy: -144.159 where: short stacking energy: -54.809 Base-Backbone interact. energy: 1.496 local terms energy: -66.801409 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -334.809374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.809374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.832593 (E_RNA) where: Base-Base interactions energy: -237.606 where: short stacking energy: -95.991 Base-Backbone interact. energy: -0.675 local terms energy: -96.551531 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -328.590418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.590418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.768194 (E_RNA) where: Base-Base interactions energy: -230.908 where: short stacking energy: -94.060 Base-Backbone interact. energy: -0.630 local terms energy: -97.230195 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -24.360 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: 7 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -311.030762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.030762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.062481 (E_RNA) where: Base-Base interactions energy: -222.604 where: short stacking energy: -85.040 Base-Backbone interact. energy: -1.762 local terms energy: -86.696774 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -20.513 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: 4 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -314.619566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.619566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.974759 (E_RNA) where: Base-Base interactions energy: -222.500 where: short stacking energy: -89.087 Base-Backbone interact. energy: -0.519 local terms energy: -91.954896 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -296.586019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.586019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.842404 (E_RNA) where: Base-Base interactions energy: -213.476 where: short stacking energy: -84.575 Base-Backbone interact. energy: -0.576 local terms energy: -82.790799 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -19.793 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: 6 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -267.734012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.734012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.767146 (E_RNA) where: Base-Base interactions energy: -181.783 where: short stacking energy: -68.948 Base-Backbone interact. energy: -0.165 local terms energy: -85.818538 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -15.970 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: 276 Temperature: 1.285714 Total energy: -212.683553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.683553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.511325 (E_RNA) where: Base-Base interactions energy: -152.115 where: short stacking energy: -60.046 Base-Backbone interact. energy: 0.823 local terms energy: -64.219397 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. 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: -194.302907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.302907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.590453 (E_RNA) where: Base-Base interactions energy: -133.103 where: short stacking energy: -54.071 Base-Backbone interact. energy: -0.662 local terms energy: -68.825538 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -8.242 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -326.834561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.834561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.873937 (E_RNA) where: Base-Base interactions energy: -235.104 where: short stacking energy: -84.539 Base-Backbone interact. energy: -1.470 local terms energy: -90.299555 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -21.571 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: 277 Temperature: 0.964286 Total energy: -349.686181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.686181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.708600 (E_RNA) where: Base-Base interactions energy: -250.609 where: short stacking energy: -104.312 Base-Backbone interact. energy: -0.996 local terms energy: -98.103624 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -25.724 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: 277 Temperature: 1.028571 Total energy: -311.742686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.742686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.857529 (E_RNA) where: Base-Base interactions energy: -222.593 where: short stacking energy: -95.982 Base-Backbone interact. energy: -0.577 local terms energy: -88.687462 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -22.767 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: 5 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -312.437552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.437552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.624227 (E_RNA) where: Base-Base interactions energy: -224.109 where: short stacking energy: -79.432 Base-Backbone interact. energy: 3.310 local terms energy: -91.825339 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -301.467479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.467479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.520755 (E_RNA) where: Base-Base interactions energy: -214.184 where: short stacking energy: -86.546 Base-Backbone interact. energy: 0.392 local terms energy: -87.728914 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -270.639768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.639768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.902457 (E_RNA) where: Base-Base interactions energy: -199.907 where: short stacking energy: -84.949 Base-Backbone interact. energy: 3.014 local terms energy: -74.009659 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -227.976647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.976647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.053771 (E_RNA) where: Base-Base interactions energy: -160.996 where: short stacking energy: -61.761 Base-Backbone interact. energy: -0.908 local terms energy: -68.149787 where: bonds (distance) C4'-P energy: -9.862 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 2.077 (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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -208.065890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.065890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.589173 (E_RNA) where: Base-Base interactions energy: -147.284 where: short stacking energy: -53.985 Base-Backbone interact. energy: -0.654 local terms energy: -61.650585 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -327.908021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.908021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.909198 (E_RNA) where: Base-Base interactions energy: -234.454 where: short stacking energy: -84.364 Base-Backbone interact. energy: -0.616 local terms energy: -92.838338 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -20.549 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: 7 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -330.713731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.713731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.206085 (E_RNA) where: Base-Base interactions energy: -232.767 where: short stacking energy: -89.087 Base-Backbone interact. energy: -0.370 local terms energy: -98.069064 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -312.543252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.543252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.721114 (E_RNA) where: Base-Base interactions energy: -221.133 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.160 local terms energy: -91.428444 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -312.320129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.320129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.786494 (E_RNA) where: Base-Base interactions energy: -230.999 where: short stacking energy: -90.338 Base-Backbone interact. energy: -0.847 local terms energy: -80.940567 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -22.188 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: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -297.861619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.861619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.052501 (E_RNA) where: Base-Base interactions energy: -206.360 where: short stacking energy: -76.617 Base-Backbone interact. energy: -0.633 local terms energy: -91.059749 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -279.050700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.050700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.058664 (E_RNA) where: Base-Base interactions energy: -185.881 where: short stacking energy: -66.783 Base-Backbone interact. energy: -0.572 local terms energy: -92.605787 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -16.464 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: 3 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -214.477352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.477352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.846737 (E_RNA) where: Base-Base interactions energy: -151.182 where: short stacking energy: -56.602 Base-Backbone interact. energy: -0.070 local terms energy: -65.595177 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -187.140909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.140909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.846840 (E_RNA) where: Base-Base interactions energy: -129.343 where: short stacking energy: -46.021 Base-Backbone interact. energy: -0.649 local terms energy: -59.854244 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -0.450 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: 2.706 (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: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -332.412058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.412058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.428825 (E_RNA) where: Base-Base interactions energy: -240.896 where: short stacking energy: -88.484 Base-Backbone interact. energy: 0.364 local terms energy: -91.897404 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -19.274 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: 279 Temperature: 0.964286 Total energy: -331.938702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.938702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.991429 (E_RNA) where: Base-Base interactions energy: -240.649 where: short stacking energy: -95.702 Base-Backbone interact. energy: -1.138 local terms energy: -90.204415 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -315.608151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.608151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.692668 (E_RNA) where: Base-Base interactions energy: -228.454 where: short stacking energy: -95.493 Base-Backbone interact. energy: -0.616 local terms energy: -86.622379 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -22.578 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: 279 Temperature: 1.092857 Total energy: -295.862770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.862770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.967034 (E_RNA) where: Base-Base interactions energy: -212.952 where: short stacking energy: -74.061 Base-Backbone interact. energy: -1.306 local terms energy: -81.708337 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -15.484 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: 5 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -320.197466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.197466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.357047 (E_RNA) where: Base-Base interactions energy: -233.587 where: short stacking energy: -86.582 Base-Backbone interact. energy: -0.494 local terms energy: -86.276347 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -21.161 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: 279 Temperature: 1.221429 Total energy: -220.468732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.468732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.730782 (E_RNA) where: Base-Base interactions energy: -160.726 where: short stacking energy: -55.491 Base-Backbone interact. energy: 3.981 local terms energy: -65.985340 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: -12.759 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -265.438481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.438481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.456095 (E_RNA) where: Base-Base interactions energy: -191.261 where: short stacking energy: -68.595 Base-Backbone interact. energy: -0.197 local terms energy: -73.997942 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -15.025 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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -192.502765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.502765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.506907 (E_RNA) where: Base-Base interactions energy: -126.706 where: short stacking energy: -41.815 Base-Backbone interact. energy: -0.547 local terms energy: -66.253582 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 1.004 (S_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: 280 Temperature: 0.900000 Total energy: -332.160757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.160757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.214475 (E_RNA) where: Base-Base interactions energy: -231.224 where: short stacking energy: -89.301 Base-Backbone interact. energy: -0.378 local terms energy: -100.612177 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -24.117 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: 280 Temperature: 0.964286 Total energy: -330.952042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.952042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.051723 (E_RNA) where: Base-Base interactions energy: -240.222 where: short stacking energy: -90.867 Base-Backbone interact. energy: -0.550 local terms energy: -90.279824 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -21.954 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: 280 Temperature: 1.028571 Total energy: -325.447458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.447458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.517465 (E_RNA) where: Base-Base interactions energy: -229.491 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.547 local terms energy: -95.479657 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -23.681 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: 4 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -295.540376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.540376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.540376 (E_RNA) where: Base-Base interactions energy: -209.405 where: short stacking energy: -77.655 Base-Backbone interact. energy: -0.526 local terms energy: -85.610249 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -320.355358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.355358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.546773 (E_RNA) where: Base-Base interactions energy: -222.492 where: short stacking energy: -91.979 Base-Backbone interact. energy: -0.292 local terms energy: -97.762291 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -231.520020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.520020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.794068 (E_RNA) where: Base-Base interactions energy: -165.509 where: short stacking energy: -73.314 Base-Backbone interact. energy: -1.785 local terms energy: -70.500182 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 6.274 (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: 6 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -284.994054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.994054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.124588 (E_RNA) where: Base-Base interactions energy: -206.091 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.200 local terms energy: -78.833561 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -194.991097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.991097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.311337 (E_RNA) where: Base-Base interactions energy: -133.046 where: short stacking energy: -50.638 Base-Backbone interact. energy: -1.163 local terms energy: -63.102041 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 2.320 (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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -334.094182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.094182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.353099 (E_RNA) where: Base-Base interactions energy: -239.401 where: short stacking energy: -94.370 Base-Backbone interact. energy: -0.424 local terms energy: -94.527888 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -315.070609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.070609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.090158 (E_RNA) where: Base-Base interactions energy: -225.259 where: short stacking energy: -88.147 Base-Backbone interact. energy: -0.677 local terms energy: -89.154093 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -22.780 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: 1 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -318.710426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.710426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.780895 (E_RNA) where: Base-Base interactions energy: -234.409 where: short stacking energy: -90.039 Base-Backbone interact. energy: -0.095 local terms energy: -84.277397 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -20.714 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: 281 Temperature: 1.092857 Total energy: -328.003677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.003677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.201360 (E_RNA) where: Base-Base interactions energy: -241.801 where: short stacking energy: -96.897 Base-Backbone interact. energy: -0.829 local terms energy: -85.571619 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -22.231 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: 281 Temperature: 1.157143 Total energy: -282.437080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.437080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.524146 (E_RNA) where: Base-Base interactions energy: -209.652 where: short stacking energy: -78.002 Base-Backbone interact. energy: -0.441 local terms energy: -72.431718 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -255.789511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.789511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.041526 (E_RNA) where: Base-Base interactions energy: -180.278 where: short stacking energy: -72.234 Base-Backbone interact. energy: -0.297 local terms energy: -75.466562 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -17.459 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: 3 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -220.033978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.033978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.279610 (E_RNA) where: Base-Base interactions energy: -158.025 where: short stacking energy: -64.727 Base-Backbone interact. energy: -0.265 local terms energy: -67.989580 where: bonds (distance) C4'-P energy: -5.531 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -17.068 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -202.150746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.150746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.736442 (E_RNA) where: Base-Base interactions energy: -129.375 where: short stacking energy: -49.978 Base-Backbone interact. energy: -0.289 local terms energy: -74.072632 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -336.453524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.453524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.453524 (E_RNA) where: Base-Base interactions energy: -236.739 where: short stacking energy: -93.277 Base-Backbone interact. energy: -0.746 local terms energy: -98.968802 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -320.542655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.542655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.606308 (E_RNA) where: Base-Base interactions energy: -227.191 where: short stacking energy: -88.755 Base-Backbone interact. energy: -0.972 local terms energy: -92.442714 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -326.824918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.824918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.830361 (E_RNA) where: Base-Base interactions energy: -238.213 where: short stacking energy: -86.293 Base-Backbone interact. energy: -0.388 local terms energy: -88.229736 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -20.237 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: 5 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -320.654971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.654971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.986796 (E_RNA) where: Base-Base interactions energy: -236.860 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.295 local terms energy: -83.831492 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -21.950 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: 6 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -279.437595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.437595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.497741 (E_RNA) where: Base-Base interactions energy: -203.833 where: short stacking energy: -91.500 Base-Backbone interact. energy: 0.027 local terms energy: -75.692210 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -3.285 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -281.747689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.747689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.899345 (E_RNA) where: Base-Base interactions energy: -205.944 where: short stacking energy: -83.514 Base-Backbone interact. energy: -0.182 local terms energy: -75.773199 where: bonds (distance) C4'-P energy: -7.584 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -227.796383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.796383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.467944 (E_RNA) where: Base-Base interactions energy: -154.436 where: short stacking energy: -61.506 Base-Backbone interact. energy: -0.297 local terms energy: -74.735338 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -14.297 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. 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: -197.388619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.388619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.819860 (E_RNA) where: Base-Base interactions energy: -133.781 where: short stacking energy: -54.840 Base-Backbone interact. energy: -0.268 local terms energy: -65.771573 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 2.431 (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: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -348.299591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.299591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.343992 (E_RNA) where: Base-Base interactions energy: -243.199 where: short stacking energy: -98.182 Base-Backbone interact. energy: -1.427 local terms energy: -103.718346 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -27.671 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: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -345.938633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.938633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129842 (E_RNA) where: Base-Base interactions energy: -246.787 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.216 local terms energy: -99.126299 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -310.280232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.280232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.460708 (E_RNA) where: Base-Base interactions energy: -220.319 where: short stacking energy: -85.785 Base-Backbone interact. energy: -1.163 local terms energy: -88.978452 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -23.206 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: 5 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -307.737343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.737343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.892208 (E_RNA) where: Base-Base interactions energy: -224.564 where: short stacking energy: -88.465 Base-Backbone interact. energy: -0.532 local terms energy: -82.796231 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -268.805977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.805977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.964971 (E_RNA) where: Base-Base interactions energy: -184.674 where: short stacking energy: -76.074 Base-Backbone interact. energy: 0.305 local terms energy: -84.595764 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -19.637 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: 4 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -289.905499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.905499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.914105 (E_RNA) where: Base-Base interactions energy: -204.681 where: short stacking energy: -72.806 Base-Backbone interact. energy: -0.303 local terms energy: -84.930544 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -228.802781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.802781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.286373 (E_RNA) where: Base-Base interactions energy: -157.089 where: short stacking energy: -62.738 Base-Backbone interact. energy: -0.624 local terms energy: -78.573324 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 7.484 (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: 283 Temperature: 1.350000 Total energy: -198.185499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.185499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.863335 (E_RNA) where: Base-Base interactions energy: -137.966 where: short stacking energy: -53.225 Base-Backbone interact. energy: -0.700 local terms energy: -65.196666 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 5.678 (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: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -335.240297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.240297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.261490 (E_RNA) where: Base-Base interactions energy: -238.720 where: short stacking energy: -96.797 Base-Backbone interact. energy: -1.275 local terms energy: -95.266380 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -25.979 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: 284 Temperature: 0.964286 Total energy: -330.432862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.432862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.852239 (E_RNA) where: Base-Base interactions energy: -230.876 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.658 local terms energy: -99.317611 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -27.557 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: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -333.153240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.153240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.215166 (E_RNA) where: Base-Base interactions energy: -240.619 where: short stacking energy: -98.531 Base-Backbone interact. energy: -0.594 local terms energy: -92.002310 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -309.998768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.998768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.053928 (E_RNA) where: Base-Base interactions energy: -224.319 where: short stacking energy: -89.927 Base-Backbone interact. energy: 1.214 local terms energy: -86.949581 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -22.632 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: 4 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -293.659875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.659875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.109443 (E_RNA) where: Base-Base interactions energy: -220.425 where: short stacking energy: -85.957 Base-Backbone interact. energy: 0.359 local terms energy: -74.043745 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -248.642209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.642209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.766665 (E_RNA) where: Base-Base interactions energy: -177.383 where: short stacking energy: -69.460 Base-Backbone interact. energy: 0.036 local terms energy: -71.419295 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -12.333 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: 284 Temperature: 1.285714 Total energy: -228.195724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.195724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.789031 (E_RNA) where: Base-Base interactions energy: -149.577 where: short stacking energy: -52.401 Base-Backbone interact. energy: -0.313 local terms energy: -83.898657 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 5.593 (S_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: -207.383087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.383087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.843102 (E_RNA) where: Base-Base interactions energy: -147.679 where: short stacking energy: -53.848 Base-Backbone interact. energy: -1.127 local terms energy: -62.036896 where: bonds (distance) C4'-P energy: -10.149 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -9.999 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 3.460 (S_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: 285 Temperature: 0.900000 Total energy: -346.057924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.057924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129769 (E_RNA) where: Base-Base interactions energy: -241.715 where: short stacking energy: -102.726 Base-Backbone interact. energy: -0.588 local terms energy: -103.827117 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -26.220 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: 5 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -334.842246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.842246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.867550 (E_RNA) where: Base-Base interactions energy: -239.499 where: short stacking energy: -98.227 Base-Backbone interact. energy: -0.890 local terms energy: -94.478644 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -27.473 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: 1 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -327.136078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.136078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.254475 (E_RNA) where: Base-Base interactions energy: -244.367 where: short stacking energy: -94.862 Base-Backbone interact. energy: -0.296 local terms energy: -82.591028 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -24.178 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: 285 Temperature: 1.092857 Total energy: -310.254547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.254547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.420198 (E_RNA) where: Base-Base interactions energy: -222.552 where: short stacking energy: -86.819 Base-Backbone interact. energy: -0.736 local terms energy: -87.132185 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -19.190 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: 8 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -301.042245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.042245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.064884 (E_RNA) where: Base-Base interactions energy: -220.685 where: short stacking energy: -82.897 Base-Backbone interact. energy: -0.508 local terms energy: -79.871973 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -229.135503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.135503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.909216 (E_RNA) where: Base-Base interactions energy: -158.770 where: short stacking energy: -69.620 Base-Backbone interact. energy: -0.213 local terms energy: -76.926075 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 6.774 (S_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: 285 Temperature: 1.285714 Total energy: -264.829642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.829642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.872408 (E_RNA) where: Base-Base interactions energy: -180.535 where: short stacking energy: -68.821 Base-Backbone interact. energy: -0.041 local terms energy: -84.296733 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -15.085 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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -203.355337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.355337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.948771 (E_RNA) where: Base-Base interactions energy: -143.912 where: short stacking energy: -40.626 Base-Backbone interact. energy: -1.479 local terms energy: -65.558166 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 7.593 (S_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: 286 Temperature: 0.900000 Total energy: -334.703822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.703822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.745030 (E_RNA) where: Base-Base interactions energy: -239.090 where: short stacking energy: -102.390 Base-Backbone interact. energy: -0.311 local terms energy: -95.343513 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -24.035 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: 286 Temperature: 0.964286 Total energy: -342.165114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.165114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.205120 (E_RNA) where: Base-Base interactions energy: -248.186 where: short stacking energy: -97.601 Base-Backbone interact. energy: -0.567 local terms energy: -93.451721 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -332.766577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.766577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.798659 (E_RNA) where: Base-Base interactions energy: -245.659 where: short stacking energy: -99.072 Base-Backbone interact. energy: -0.359 local terms energy: -86.780513 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -24.084 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: 4 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -301.872377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.872377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.938260 (E_RNA) where: Base-Base interactions energy: -215.764 where: short stacking energy: -86.792 Base-Backbone interact. energy: -2.041 local terms energy: -84.133855 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -302.323445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.323445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.383315 (E_RNA) where: Base-Base interactions energy: -218.137 where: short stacking energy: -88.767 Base-Backbone interact. energy: 0.851 local terms energy: -85.097069 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -222.061031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.061031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.896245 (E_RNA) where: Base-Base interactions energy: -152.232 where: short stacking energy: -59.453 Base-Backbone interact. energy: -0.415 local terms energy: -72.249065 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -12.357 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -258.930425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.930425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.610118 (E_RNA) where: Base-Base interactions energy: -181.082 where: short stacking energy: -79.460 Base-Backbone interact. energy: 0.489 local terms energy: -79.017177 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -191.603576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.603576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.090320 (E_RNA) where: Base-Base interactions energy: -136.720 where: short stacking energy: -58.024 Base-Backbone interact. energy: -0.239 local terms energy: -63.131047 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -7.625 Dist. restrs. and SS energy: 8.487 (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: 287 Temperature: 0.900000 Total energy: -336.526090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.526090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.608004 (E_RNA) where: Base-Base interactions energy: -244.306 where: short stacking energy: -95.313 Base-Backbone interact. energy: -0.268 local terms energy: -92.033731 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -21.017 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: 7 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -332.277943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.277943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.333246 (E_RNA) where: Base-Base interactions energy: -239.765 where: short stacking energy: -90.279 Base-Backbone interact. energy: -0.117 local terms energy: -92.452088 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -314.619636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.619636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.936414 (E_RNA) where: Base-Base interactions energy: -226.532 where: short stacking energy: -87.709 Base-Backbone interact. energy: -0.451 local terms energy: -87.953386 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -24.680 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: 4 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -303.089757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.089757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.185160 (E_RNA) where: Base-Base interactions energy: -211.043 where: short stacking energy: -85.690 Base-Backbone interact. energy: -0.548 local terms energy: -91.595023 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -288.599316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.599316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.018689 (E_RNA) where: Base-Base interactions energy: -205.716 where: short stacking energy: -81.512 Base-Backbone interact. energy: -0.120 local terms energy: -83.182490 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -19.548 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: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -270.414058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.414058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.545900 (E_RNA) where: Base-Base interactions energy: -187.892 where: short stacking energy: -68.065 Base-Backbone interact. energy: -0.003 local terms energy: -82.650877 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -17.493 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: 2 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -223.336226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.336226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.390993 (E_RNA) where: Base-Base interactions energy: -151.920 where: short stacking energy: -65.078 Base-Backbone interact. energy: 0.649 local terms energy: -78.120352 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 6.055 (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: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -194.044884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.044884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.693733 (E_RNA) where: Base-Base interactions energy: -130.351 where: short stacking energy: -49.577 Base-Backbone interact. energy: -1.479 local terms energy: -66.863824 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 4.649 (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: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -334.991335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.991335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.997743 (E_RNA) where: Base-Base interactions energy: -243.173 where: short stacking energy: -98.075 Base-Backbone interact. energy: -0.390 local terms energy: -91.435223 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -24.349 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: 288 Temperature: 0.964286 Total energy: -331.873454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.873454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.107324 (E_RNA) where: Base-Base interactions energy: -237.788 where: short stacking energy: -99.080 Base-Backbone interact. energy: -0.871 local terms energy: -93.448248 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -318.139259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.139259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.209441 (E_RNA) where: Base-Base interactions energy: -224.434 where: short stacking energy: -88.808 Base-Backbone interact. energy: -1.190 local terms energy: -92.585396 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -26.141 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: 1 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -305.963083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.963083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.036703 (E_RNA) where: Base-Base interactions energy: -225.067 where: short stacking energy: -89.768 Base-Backbone interact. energy: -1.099 local terms energy: -79.870690 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -297.649603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.649603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.054322 (E_RNA) where: Base-Base interactions energy: -207.665 where: short stacking energy: -83.983 Base-Backbone interact. energy: -0.159 local terms energy: -90.230760 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -21.185 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: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -253.118293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.118293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.324728 (E_RNA) where: Base-Base interactions energy: -175.733 where: short stacking energy: -68.021 Base-Backbone interact. energy: -0.612 local terms energy: -76.979540 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -218.756315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.756315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.931356 (E_RNA) where: Base-Base interactions energy: -152.648 where: short stacking energy: -55.794 Base-Backbone interact. energy: -0.451 local terms energy: -67.832448 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -203.199169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.199169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.177784 (E_RNA) where: Base-Base interactions energy: -144.133 where: short stacking energy: -65.192 Base-Backbone interact. energy: -1.010 local terms energy: -68.034331 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -6.664 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 9.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -339.051492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.051492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.169321 (E_RNA) where: Base-Base interactions energy: -248.036 where: short stacking energy: -98.421 Base-Backbone interact. energy: -1.000 local terms energy: -90.134217 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -11.870 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -23.842 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: 289 Temperature: 0.964286 Total energy: -333.775552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.775552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.846566 (E_RNA) where: Base-Base interactions energy: -242.635 where: short stacking energy: -101.050 Base-Backbone interact. energy: -0.200 local terms energy: -91.011107 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -23.890 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: 4 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -315.778802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.778802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.031709 (E_RNA) where: Base-Base interactions energy: -221.888 where: short stacking energy: -93.758 Base-Backbone interact. energy: -0.455 local terms energy: -93.688684 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -297.460959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.460959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.659785 (E_RNA) where: Base-Base interactions energy: -210.584 where: short stacking energy: -83.426 Base-Backbone interact. energy: -0.232 local terms energy: -86.843789 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -318.593571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.593571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.865471 (E_RNA) where: Base-Base interactions energy: -226.994 where: short stacking energy: -80.189 Base-Backbone interact. energy: -1.467 local terms energy: -90.404374 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -17.389 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: 3 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -227.189664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.189664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.495818 (E_RNA) where: Base-Base interactions energy: -160.695 where: short stacking energy: -60.561 Base-Backbone interact. energy: -0.280 local terms energy: -70.520847 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -9.460 Dist. restrs. and SS energy: 4.306 (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: 6 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -260.684397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.684397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.950489 (E_RNA) where: Base-Base interactions energy: -183.245 where: short stacking energy: -73.777 Base-Backbone interact. energy: -0.409 local terms energy: -77.296709 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -211.683764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.683764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.201876 (E_RNA) where: Base-Base interactions energy: -149.193 where: short stacking energy: -50.971 Base-Backbone interact. energy: -0.301 local terms energy: -64.707952 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -336.529678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.529678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.538114 (E_RNA) where: Base-Base interactions energy: -249.215 where: short stacking energy: -97.117 Base-Backbone interact. energy: 0.203 local terms energy: -87.526149 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -330.829054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.829054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.916314 (E_RNA) where: Base-Base interactions energy: -243.581 where: short stacking energy: -95.630 Base-Backbone interact. energy: 0.133 local terms energy: -87.468139 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -22.270 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: 290 Temperature: 1.028571 Total energy: -322.055566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.055566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.131241 (E_RNA) where: Base-Base interactions energy: -234.951 where: short stacking energy: -89.466 Base-Backbone interact. energy: -0.826 local terms energy: -86.354398 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -22.395 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: 8 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -303.240065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.240065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.342056 (E_RNA) where: Base-Base interactions energy: -221.599 where: short stacking energy: -83.191 Base-Backbone interact. energy: -0.309 local terms energy: -81.434024 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -316.732115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.793388 (E_RNA) where: Base-Base interactions energy: -227.896 where: short stacking energy: -87.386 Base-Backbone interact. energy: 4.104 local terms energy: -93.001644 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -228.333708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.333708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.086857 (E_RNA) where: Base-Base interactions energy: -156.770 where: short stacking energy: -60.154 Base-Backbone interact. energy: -2.388 local terms energy: -71.929037 where: bonds (distance) C4'-P energy: -9.670 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -270.374632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.374632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.397332 (E_RNA) where: Base-Base interactions energy: -182.960 where: short stacking energy: -73.904 Base-Backbone interact. energy: 0.366 local terms energy: -87.803555 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -193.501642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.501642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.185151 (E_RNA) where: Base-Base interactions energy: -130.360 where: short stacking energy: -51.939 Base-Backbone interact. energy: -1.353 local terms energy: -66.472196 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -8.413 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -333.437161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.437161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.539467 (E_RNA) where: Base-Base interactions energy: -240.773 where: short stacking energy: -96.100 Base-Backbone interact. energy: -0.162 local terms energy: -92.604380 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -329.026162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.026162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.149956 (E_RNA) where: Base-Base interactions energy: -228.797 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.515 local terms energy: -99.837438 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -23.086 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: 4 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -316.207153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.207153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.209214 (E_RNA) where: Base-Base interactions energy: -223.755 where: short stacking energy: -93.821 Base-Backbone interact. energy: -0.296 local terms energy: -92.157727 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -299.138313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.138313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.563375 (E_RNA) where: Base-Base interactions energy: -211.709 where: short stacking energy: -85.033 Base-Backbone interact. energy: -0.297 local terms energy: -87.557643 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -312.284176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.284176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.487286 (E_RNA) where: Base-Base interactions energy: -225.607 where: short stacking energy: -84.949 Base-Backbone interact. energy: -0.691 local terms energy: -86.189496 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -279.604576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.604576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.033544 (E_RNA) where: Base-Base interactions energy: -190.100 where: short stacking energy: -79.560 Base-Backbone interact. energy: 0.795 local terms energy: -90.728281 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -21.791 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: 3 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -217.146181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.146181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.502305 (E_RNA) where: Base-Base interactions energy: -145.180 where: short stacking energy: -58.289 Base-Backbone interact. energy: -0.364 local terms energy: -72.958898 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 1.356 (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: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -208.546843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.546843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.782927 (E_RNA) where: Base-Base interactions energy: -150.086 where: short stacking energy: -54.500 Base-Backbone interact. energy: -0.375 local terms energy: -66.322487 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 8.236 (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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -346.236365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.236365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.303840 (E_RNA) where: Base-Base interactions energy: -244.595 where: short stacking energy: -100.367 Base-Backbone interact. energy: 1.057 local terms energy: -102.765623 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -24.272 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: 5 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -325.224891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.224891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.317507 (E_RNA) where: Base-Base interactions energy: -230.852 where: short stacking energy: -94.115 Base-Backbone interact. energy: -0.820 local terms energy: -93.646294 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -23.523 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: 292 Temperature: 1.028571 Total energy: -331.071429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.071429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.267061 (E_RNA) where: Base-Base interactions energy: -235.157 where: short stacking energy: -99.201 Base-Backbone interact. energy: -1.145 local terms energy: -94.964971 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -25.686 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: 292 Temperature: 1.092857 Total energy: -311.974757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.974757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.069999 (E_RNA) where: Base-Base interactions energy: -218.437 where: short stacking energy: -84.074 Base-Backbone interact. energy: 0.214 local terms energy: -93.846701 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -333.698863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.698863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.781697 (E_RNA) where: Base-Base interactions energy: -241.086 where: short stacking energy: -94.255 Base-Backbone interact. energy: -0.374 local terms energy: -92.322003 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -273.583154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.583154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.587327 (E_RNA) where: Base-Base interactions energy: -184.097 where: short stacking energy: -75.329 Base-Backbone interact. energy: -0.636 local terms energy: -88.854062 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -19.766 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: 292 Temperature: 1.285714 Total energy: -216.619419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.619419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.321721 (E_RNA) where: Base-Base interactions energy: -152.892 where: short stacking energy: -61.715 Base-Backbone interact. energy: -1.188 local terms energy: -66.240885 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -16.062 Dist. restrs. and SS energy: 3.702 (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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -188.801106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.801106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.762417 (E_RNA) where: Base-Base interactions energy: -131.507 where: short stacking energy: -52.094 Base-Backbone interact. energy: 1.701 local terms energy: -60.956125 where: bonds (distance) C4'-P energy: -6.631 bonds (distance) P-C4' energy: -5.030 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -15.149 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: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -348.179107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.179107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.232862 (E_RNA) where: Base-Base interactions energy: -249.110 where: short stacking energy: -103.302 Base-Backbone interact. energy: -0.664 local terms energy: -98.458608 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -328.969647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.969647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.089536 (E_RNA) where: Base-Base interactions energy: -232.488 where: short stacking energy: -96.070 Base-Backbone interact. energy: 0.431 local terms energy: -97.032490 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -25.939 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: 4 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -322.538042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.538042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.651686 (E_RNA) where: Base-Base interactions energy: -227.162 where: short stacking energy: -91.734 Base-Backbone interact. energy: -0.376 local terms energy: -95.114071 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -25.032 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: 8 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -318.493050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.493050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.667304 (E_RNA) where: Base-Base interactions energy: -222.633 where: short stacking energy: -96.367 Base-Backbone interact. energy: -0.835 local terms energy: -95.199587 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -305.263745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.263745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.551666 (E_RNA) where: Base-Base interactions energy: -224.170 where: short stacking energy: -86.702 Base-Backbone interact. energy: 0.284 local terms energy: -81.665533 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -266.369099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.369099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.413766 (E_RNA) where: Base-Base interactions energy: -178.944 where: short stacking energy: -72.734 Base-Backbone interact. energy: -0.166 local terms energy: -87.303062 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -18.580 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: 2 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -217.536933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.536933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.435680 (E_RNA) where: Base-Base interactions energy: -149.265 where: short stacking energy: -69.858 Base-Backbone interact. energy: -0.138 local terms energy: -78.033556 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 9.899 (S_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: 293 Temperature: 1.350000 Total energy: -192.081367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.081367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.431053 (E_RNA) where: Base-Base interactions energy: -148.097 where: short stacking energy: -59.638 Base-Backbone interact. energy: -0.957 local terms energy: -45.376698 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -4.300 flat angles P-C4'-P energy: -2.060 tors. eta vs tors. theta energy: -8.874 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -350.148493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.148493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.408302 (E_RNA) where: Base-Base interactions energy: -252.574 where: short stacking energy: -106.683 Base-Backbone interact. energy: -1.024 local terms energy: -96.809383 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -338.981231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.981231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.029893 (E_RNA) where: Base-Base interactions energy: -237.639 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.453 local terms energy: -100.937666 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -323.706821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.706821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.009296 (E_RNA) where: Base-Base interactions energy: -225.971 where: short stacking energy: -95.002 Base-Backbone interact. energy: -0.427 local terms energy: -97.611560 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -309.555946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.555946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.594864 (E_RNA) where: Base-Base interactions energy: -221.946 where: short stacking energy: -82.557 Base-Backbone interact. energy: -0.231 local terms energy: -87.418458 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -18.597 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: 1 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -298.868804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.868804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.938148 (E_RNA) where: Base-Base interactions energy: -217.648 where: short stacking energy: -77.935 Base-Backbone interact. energy: 0.346 local terms energy: -81.636708 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -18.287 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: 294 Temperature: 1.221429 Total energy: -277.558320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.558320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.713572 (E_RNA) where: Base-Base interactions energy: -196.432 where: short stacking energy: -80.259 Base-Backbone interact. energy: -0.122 local terms energy: -81.159724 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -22.385 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: 294 Temperature: 1.285714 Total energy: -217.106347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.106347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.625756 (E_RNA) where: Base-Base interactions energy: -144.746 where: short stacking energy: -56.440 Base-Backbone interact. energy: -1.035 local terms energy: -77.845212 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -10.825 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 6.519 (S_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: 294 Temperature: 1.350000 Total energy: -205.168168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.168168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.551726 (E_RNA) where: Base-Base interactions energy: -139.884 where: short stacking energy: -48.492 Base-Backbone interact. energy: -0.694 local terms energy: -66.973321 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -338.924275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.924275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.924275 (E_RNA) where: Base-Base interactions energy: -239.929 where: short stacking energy: -95.553 Base-Backbone interact. energy: -0.671 local terms energy: -98.323899 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -327.354840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.354840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.466718 (E_RNA) where: Base-Base interactions energy: -233.629 where: short stacking energy: -96.909 Base-Backbone interact. energy: 0.256 local terms energy: -94.093033 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -26.509 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: 4 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -328.636297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.636297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.771849 (E_RNA) where: Base-Base interactions energy: -228.401 where: short stacking energy: -93.025 Base-Backbone interact. energy: -0.417 local terms energy: -99.954156 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -26.275 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: 1 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -311.802929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.802929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.900653 (E_RNA) where: Base-Base interactions energy: -224.182 where: short stacking energy: -82.208 Base-Backbone interact. energy: -0.370 local terms energy: -87.347756 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -304.559591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.559591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.709359 (E_RNA) where: Base-Base interactions energy: -216.434 where: short stacking energy: -81.644 Base-Backbone interact. energy: -0.999 local terms energy: -87.276097 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -286.495375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.495375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.813874 (E_RNA) where: Base-Base interactions energy: -206.561 where: short stacking energy: -77.895 Base-Backbone interact. energy: -0.695 local terms energy: -79.556981 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -5.107 tors. eta vs tors. theta energy: -20.252 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -217.968649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.968649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.572680 (E_RNA) where: Base-Base interactions energy: -158.946 where: short stacking energy: -61.915 Base-Backbone interact. energy: -0.301 local terms energy: -63.325081 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -193.029327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.029327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.827389 (E_RNA) where: Base-Base interactions energy: -133.201 where: short stacking energy: -43.784 Base-Backbone interact. energy: 0.194 local terms energy: -61.820940 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -9.637 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: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -349.808688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.808688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.989677 (E_RNA) where: Base-Base interactions energy: -245.465 where: short stacking energy: -100.713 Base-Backbone interact. energy: -0.392 local terms energy: -104.132802 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -26.181 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: 5 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -337.781303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.781303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.900577 (E_RNA) where: Base-Base interactions energy: -248.180 where: short stacking energy: -100.368 Base-Backbone interact. energy: -0.610 local terms energy: -89.109963 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -23.840 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: 296 Temperature: 1.028571 Total energy: -325.388554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.388554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.422268 (E_RNA) where: Base-Base interactions energy: -232.387 where: short stacking energy: -89.047 Base-Backbone interact. energy: -0.480 local terms energy: -92.555495 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -24.890 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: 1 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -305.977477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.977477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.192178 (E_RNA) where: Base-Base interactions energy: -221.809 where: short stacking energy: -78.162 Base-Backbone interact. energy: 0.328 local terms energy: -84.711232 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -19.416 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: 6 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -273.988906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.988906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.123644 (E_RNA) where: Base-Base interactions energy: -198.015 where: short stacking energy: -77.466 Base-Backbone interact. energy: -0.195 local terms energy: -75.913028 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -297.998117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.998117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.153143 (E_RNA) where: Base-Base interactions energy: -210.321 where: short stacking energy: -85.575 Base-Backbone interact. energy: -0.520 local terms energy: -87.311597 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -18.651 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: 296 Temperature: 1.285714 Total energy: -226.896930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.896930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.723545 (E_RNA) where: Base-Base interactions energy: -162.212 where: short stacking energy: -66.370 Base-Backbone interact. energy: 0.149 local terms energy: -69.660410 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 4.827 (S_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: 296 Temperature: 1.350000 Total energy: -214.217314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.217314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.021072 (E_RNA) where: Base-Base interactions energy: -150.436 where: short stacking energy: -51.983 Base-Backbone interact. energy: -0.701 local terms energy: -64.883725 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 1.804 (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: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -339.413397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.413397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.533150 (E_RNA) where: Base-Base interactions energy: -237.149 where: short stacking energy: -94.849 Base-Backbone interact. energy: 1.869 local terms energy: -104.253076 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -25.897 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: 4 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -313.424534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.424534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.492392 (E_RNA) where: Base-Base interactions energy: -225.957 where: short stacking energy: -78.819 Base-Backbone interact. energy: -0.842 local terms energy: -86.693857 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -22.685 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: 5 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -319.171504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.171504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.358677 (E_RNA) where: Base-Base interactions energy: -229.769 where: short stacking energy: -98.711 Base-Backbone interact. energy: -0.721 local terms energy: -88.868789 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -327.855991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.855991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.248577 (E_RNA) where: Base-Base interactions energy: -233.531 where: short stacking energy: -83.354 Base-Backbone interact. energy: -1.271 local terms energy: -93.446706 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -275.473811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.473811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.627072 (E_RNA) where: Base-Base interactions energy: -196.400 where: short stacking energy: -74.550 Base-Backbone interact. energy: -0.149 local terms energy: -79.077515 where: bonds (distance) C4'-P energy: -10.714 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -16.364 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: 297 Temperature: 1.221429 Total energy: -298.177132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.177132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.296212 (E_RNA) where: Base-Base interactions energy: -223.687 where: short stacking energy: -89.653 Base-Backbone interact. energy: 0.036 local terms energy: -74.645004 where: bonds (distance) C4'-P energy: -6.853 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -228.101655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.101655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.867050 (E_RNA) where: Base-Base interactions energy: -156.725 where: short stacking energy: -61.241 Base-Backbone interact. energy: -0.186 local terms energy: -71.956927 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -13.053 Dist. restrs. and SS energy: 0.765 (S_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: 297 Temperature: 1.350000 Total energy: -241.586450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.586450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.628963 (E_RNA) where: Base-Base interactions energy: -172.652 where: short stacking energy: -71.973 Base-Backbone interact. energy: -0.156 local terms energy: -78.821235 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 10.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -330.233070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.233070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.332545 (E_RNA) where: Base-Base interactions energy: -233.797 where: short stacking energy: -91.894 Base-Backbone interact. energy: -0.530 local terms energy: -96.006294 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -24.107 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: 298 Temperature: 0.964286 Total energy: -330.748978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.748978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.913337 (E_RNA) where: Base-Base interactions energy: -235.937 where: short stacking energy: -86.803 Base-Backbone interact. energy: -0.809 local terms energy: -94.167538 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -314.073938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.073938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.192743 (E_RNA) where: Base-Base interactions energy: -232.118 where: short stacking energy: -94.549 Base-Backbone interact. energy: -0.323 local terms energy: -81.751118 where: bonds (distance) C4'-P energy: -8.983 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -22.983 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: 1 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -320.541488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.541488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.618532 (E_RNA) where: Base-Base interactions energy: -227.348 where: short stacking energy: -88.365 Base-Backbone interact. energy: -0.519 local terms energy: -92.750771 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -301.748597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.748597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.792715 (E_RNA) where: Base-Base interactions energy: -211.213 where: short stacking energy: -89.011 Base-Backbone interact. energy: -0.269 local terms energy: -90.311121 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -19.282 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: 6 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -276.474310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.474310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.701005 (E_RNA) where: Base-Base interactions energy: -200.487 where: short stacking energy: -76.293 Base-Backbone interact. energy: -0.135 local terms energy: -76.079096 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -215.043488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.043488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.090877 (E_RNA) where: Base-Base interactions energy: -147.967 where: short stacking energy: -47.456 Base-Backbone interact. energy: 0.014 local terms energy: -68.138004 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -3.052 tors. eta vs tors. theta energy: -7.991 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: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -226.045960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.045960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.522967 (E_RNA) where: Base-Base interactions energy: -158.791 where: short stacking energy: -56.373 Base-Backbone interact. energy: 0.166 local terms energy: -67.898159 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -13.461 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: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -334.557584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.557584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.632258 (E_RNA) where: Base-Base interactions energy: -229.699 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.053 local terms energy: -104.881067 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -26.429 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: 7 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -334.731589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.731589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.800606 (E_RNA) where: Base-Base interactions energy: -242.251 where: short stacking energy: -95.369 Base-Backbone interact. energy: -0.967 local terms energy: -91.581998 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -22.727 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: 299 Temperature: 1.028571 Total energy: -312.305438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.305438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.374154 (E_RNA) where: Base-Base interactions energy: -216.639 where: short stacking energy: -81.585 Base-Backbone interact. energy: -0.367 local terms energy: -95.368222 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -21.811 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: 1 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -316.082178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.082178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.472630 (E_RNA) where: Base-Base interactions energy: -232.542 where: short stacking energy: -88.424 Base-Backbone interact. energy: -0.627 local terms energy: -83.303003 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -302.886522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.886522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.007448 (E_RNA) where: Base-Base interactions energy: -209.837 where: short stacking energy: -78.951 Base-Backbone interact. energy: 0.342 local terms energy: -93.513058 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -235.973856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.973856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.174958 (E_RNA) where: Base-Base interactions energy: -159.596 where: short stacking energy: -56.864 Base-Backbone interact. energy: -1.084 local terms energy: -77.495574 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -276.681485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.681485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.784361 (E_RNA) where: Base-Base interactions energy: -201.349 where: short stacking energy: -80.298 Base-Backbone interact. energy: -0.218 local terms energy: -75.217256 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -14.283 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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -217.610386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.610386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.360790 (E_RNA) where: Base-Base interactions energy: -138.246 where: short stacking energy: -50.727 Base-Backbone interact. energy: -0.830 local terms energy: -79.284155 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -329.416129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.416129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.454459 (E_RNA) where: Base-Base interactions energy: -231.665 where: short stacking energy: -93.095 Base-Backbone interact. energy: -0.493 local terms energy: -97.296688 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -341.446725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.446725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.552538 (E_RNA) where: Base-Base interactions energy: -240.530 where: short stacking energy: -103.432 Base-Backbone interact. energy: -1.388 local terms energy: -99.634225 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -311.066649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.066649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.196615 (E_RNA) where: Base-Base interactions energy: -221.024 where: short stacking energy: -86.214 Base-Backbone interact. energy: -0.127 local terms energy: -90.045599 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -302.648290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.648290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.887547 (E_RNA) where: Base-Base interactions energy: -217.478 where: short stacking energy: -87.556 Base-Backbone interact. energy: -1.177 local terms energy: -84.232640 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -303.581739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.581739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.013916 (E_RNA) where: Base-Base interactions energy: -215.815 where: short stacking energy: -86.045 Base-Backbone interact. energy: -0.838 local terms energy: -87.361302 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -24.163 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: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -196.435234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.435234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.097206 (E_RNA) where: Base-Base interactions energy: -134.262 where: short stacking energy: -53.951 Base-Backbone interact. energy: -1.625 local terms energy: -66.210463 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 5.662 (S_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: 300 Temperature: 1.285714 Total energy: -269.407436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.407436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.408123 (E_RNA) where: Base-Base interactions energy: -191.053 where: short stacking energy: -76.540 Base-Backbone interact. energy: -0.284 local terms energy: -78.071642 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -15.433 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: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -189.215978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.215978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.218409 (E_RNA) where: Base-Base interactions energy: -138.991 where: short stacking energy: -55.569 Base-Backbone interact. energy: -0.519 local terms energy: -58.709222 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 9.002 (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: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -338.924452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.924452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.942336 (E_RNA) where: Base-Base interactions energy: -246.501 where: short stacking energy: -99.979 Base-Backbone interact. energy: -0.482 local terms energy: -91.958776 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -334.510669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.510669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.785130 (E_RNA) where: Base-Base interactions energy: -240.884 where: short stacking energy: -103.489 Base-Backbone interact. energy: -0.401 local terms energy: -93.499796 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -24.133 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: 1 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -334.018071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.018071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.121002 (E_RNA) where: Base-Base interactions energy: -237.678 where: short stacking energy: -98.162 Base-Backbone interact. energy: -0.136 local terms energy: -96.307210 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -301.369380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.369380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.686397 (E_RNA) where: Base-Base interactions energy: -221.221 where: short stacking energy: -78.688 Base-Backbone interact. energy: -0.502 local terms energy: -79.963348 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -284.243876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.243876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.893928 (E_RNA) where: Base-Base interactions energy: -201.731 where: short stacking energy: -78.868 Base-Backbone interact. energy: -1.156 local terms energy: -82.006244 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -15.102 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: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -277.313782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.313782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.842056 (E_RNA) where: Base-Base interactions energy: -194.239 where: short stacking energy: -80.355 Base-Backbone interact. energy: 0.114 local terms energy: -83.716778 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -199.457437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.457437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.032232 (E_RNA) where: Base-Base interactions energy: -131.880 where: short stacking energy: -54.592 Base-Backbone interact. energy: -0.653 local terms energy: -72.498699 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 5.575 (S_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: 301 Temperature: 1.350000 Total energy: -187.837666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.837666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.686194 (E_RNA) where: Base-Base interactions energy: -123.615 where: short stacking energy: -47.538 Base-Backbone interact. energy: -0.260 local terms energy: -67.810881 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -1.452 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -334.337230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.337230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.402153 (E_RNA) where: Base-Base interactions energy: -236.980 where: short stacking energy: -95.273 Base-Backbone interact. energy: -0.390 local terms energy: -97.032299 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -25.999 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: 302 Temperature: 0.964286 Total energy: -330.113729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.113729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.291487 (E_RNA) where: Base-Base interactions energy: -229.368 where: short stacking energy: -89.823 Base-Backbone interact. energy: -0.496 local terms energy: -100.427289 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -23.026 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: 1 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -314.113406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.113406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.169399 (E_RNA) where: Base-Base interactions energy: -226.775 where: short stacking energy: -89.353 Base-Backbone interact. energy: -0.419 local terms energy: -86.975543 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -22.801 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: 8 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -311.313474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.313474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.360535 (E_RNA) where: Base-Base interactions energy: -220.735 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.187 local terms energy: -90.438755 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -22.565 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: 302 Temperature: 1.157143 Total energy: -295.187288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.187288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.427693 (E_RNA) where: Base-Base interactions energy: -212.089 where: short stacking energy: -78.010 Base-Backbone interact. energy: -0.929 local terms energy: -82.409535 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -18.789 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: 6 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -265.754644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.754644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.848598 (E_RNA) where: Base-Base interactions energy: -195.701 where: short stacking energy: -71.562 Base-Backbone interact. energy: -0.390 local terms energy: -69.757069 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -17.252 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: 302 Temperature: 1.285714 Total energy: -189.433759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.433759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.497908 (E_RNA) where: Base-Base interactions energy: -135.178 where: short stacking energy: -47.248 Base-Backbone interact. energy: 0.023 local terms energy: -64.343584 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 10.064 (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: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -186.817180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.817180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.944703 (E_RNA) where: Base-Base interactions energy: -128.032 where: short stacking energy: -49.266 Base-Backbone interact. energy: -0.171 local terms energy: -61.741851 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 3.128 (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: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -332.409261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.409261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.740877 (E_RNA) where: Base-Base interactions energy: -240.371 where: short stacking energy: -98.147 Base-Backbone interact. energy: -0.616 local terms energy: -91.753517 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -330.697871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.697871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.026414 (E_RNA) where: Base-Base interactions energy: -236.514 where: short stacking energy: -93.723 Base-Backbone interact. energy: -0.784 local terms energy: -93.727624 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -327.738411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.738411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.780397 (E_RNA) where: Base-Base interactions energy: -237.591 where: short stacking energy: -99.198 Base-Backbone interact. energy: -1.039 local terms energy: -89.149501 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -277.075700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.075700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.156593 (E_RNA) where: Base-Base interactions energy: -203.330 where: short stacking energy: -74.656 Base-Backbone interact. energy: -0.347 local terms energy: -73.480338 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -11.596 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -300.682643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.682643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.874235 (E_RNA) where: Base-Base interactions energy: -216.485 where: short stacking energy: -76.142 Base-Backbone interact. energy: 0.592 local terms energy: -84.981183 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -266.823970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.823970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.930406 (E_RNA) where: Base-Base interactions energy: -197.109 where: short stacking energy: -66.328 Base-Backbone interact. energy: -0.227 local terms energy: -69.594124 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -15.704 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: 303 Temperature: 1.285714 Total energy: -208.725640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.725640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.420081 (E_RNA) where: Base-Base interactions energy: -150.377 where: short stacking energy: -58.694 Base-Backbone interact. energy: 0.157 local terms energy: -63.199421 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -214.542773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.542773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.705789 (E_RNA) where: Base-Base interactions energy: -149.655 where: short stacking energy: -53.959 Base-Backbone interact. energy: -0.640 local terms energy: -68.410224 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -337.819038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.819038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.819909 (E_RNA) where: Base-Base interactions energy: -239.404 where: short stacking energy: -94.595 Base-Backbone interact. energy: -0.466 local terms energy: -97.949965 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -27.562 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: 304 Temperature: 0.964286 Total energy: -340.612950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.612950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.857160 (E_RNA) where: Base-Base interactions energy: -246.175 where: short stacking energy: -91.993 Base-Backbone interact. energy: -0.854 local terms energy: -93.827750 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -25.908 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: 7 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -326.462466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.462466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.756874 (E_RNA) where: Base-Base interactions energy: -230.456 where: short stacking energy: -99.224 Base-Backbone interact. energy: -0.618 local terms energy: -95.683099 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -24.010 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -311.832691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.832691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.910751 (E_RNA) where: Base-Base interactions energy: -221.753 where: short stacking energy: -80.015 Base-Backbone interact. energy: -0.394 local terms energy: -89.763746 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -21.535 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: 8 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -286.783691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.783691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.963718 (E_RNA) where: Base-Base interactions energy: -210.604 where: short stacking energy: -82.451 Base-Backbone interact. energy: 1.491 local terms energy: -77.851130 where: bonds (distance) C4'-P energy: -9.618 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -20.462 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: 6 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -270.336247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.336247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.484182 (E_RNA) where: Base-Base interactions energy: -188.068 where: short stacking energy: -74.308 Base-Backbone interact. energy: -0.482 local terms energy: -81.934055 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -17.943 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: 304 Temperature: 1.285714 Total energy: -187.413068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.413068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.051586 (E_RNA) where: Base-Base interactions energy: -128.158 where: short stacking energy: -51.714 Base-Backbone interact. energy: -1.079 local terms energy: -64.814253 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 6.639 (S_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: 304 Temperature: 1.350000 Total energy: -186.597808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.597808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.695278 (E_RNA) where: Base-Base interactions energy: -122.468 where: short stacking energy: -46.194 Base-Backbone interact. energy: -0.110 local terms energy: -66.117200 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -336.501584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.501584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.551002 (E_RNA) where: Base-Base interactions energy: -242.097 where: short stacking energy: -98.104 Base-Backbone interact. energy: 0.055 local terms energy: -94.508677 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -336.525526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.525526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.525526 (E_RNA) where: Base-Base interactions energy: -243.654 where: short stacking energy: -90.779 Base-Backbone interact. energy: -0.252 local terms energy: -92.620040 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -329.705887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.705887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.792933 (E_RNA) where: Base-Base interactions energy: -238.638 where: short stacking energy: -93.697 Base-Backbone interact. energy: -0.929 local terms energy: -90.226088 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -308.221234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.221234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.512258 (E_RNA) where: Base-Base interactions energy: -215.510 where: short stacking energy: -85.353 Base-Backbone interact. energy: -0.468 local terms energy: -92.534897 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -296.783953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.783953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.003658 (E_RNA) where: Base-Base interactions energy: -214.271 where: short stacking energy: -74.963 Base-Backbone interact. energy: -0.788 local terms energy: -81.944348 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -262.300991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.300991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.430430 (E_RNA) where: Base-Base interactions energy: -190.477 where: short stacking energy: -73.781 Base-Backbone interact. energy: -0.317 local terms energy: -71.637042 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -13.192 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: 305 Temperature: 1.285714 Total energy: -197.411115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.411115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.620026 (E_RNA) where: Base-Base interactions energy: -130.006 where: short stacking energy: -56.173 Base-Backbone interact. energy: -0.741 local terms energy: -69.873348 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 3.209 (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: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -199.256784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.256784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.411077 (E_RNA) where: Base-Base interactions energy: -127.326 where: short stacking energy: -54.447 Base-Backbone interact. energy: -0.290 local terms energy: -73.794818 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 2.154 (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: 306 Temperature: 0.900000 Total energy: -361.212432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.212432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.364423 (E_RNA) where: Base-Base interactions energy: -261.666 where: short stacking energy: -99.526 Base-Backbone interact. energy: 2.408 local terms energy: -102.106472 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -26.635 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: 4 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -328.349223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.349223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.407844 (E_RNA) where: Base-Base interactions energy: -233.571 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.512 local terms energy: -94.325031 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -21.540 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: 7 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -331.005427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.005427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.005427 (E_RNA) where: Base-Base interactions energy: -235.390 where: short stacking energy: -89.426 Base-Backbone interact. energy: 0.076 local terms energy: -95.691104 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -309.023929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.023929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.084136 (E_RNA) where: Base-Base interactions energy: -222.809 where: short stacking energy: -86.291 Base-Backbone interact. energy: -0.306 local terms energy: -85.969649 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -20.884 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: 306 Temperature: 1.157143 Total energy: -276.028421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.028421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.091541 (E_RNA) where: Base-Base interactions energy: -204.152 where: short stacking energy: -80.972 Base-Backbone interact. energy: 3.809 local terms energy: -75.749103 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -292.455193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.455193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.545802 (E_RNA) where: Base-Base interactions energy: -207.064 where: short stacking energy: -81.665 Base-Backbone interact. energy: -0.253 local terms energy: -85.228820 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -203.250820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.250820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.370938 (E_RNA) where: Base-Base interactions energy: -141.184 where: short stacking energy: -62.142 Base-Backbone interact. energy: -0.267 local terms energy: -64.919945 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -9.970 flat angles C4'-P-C4' energy: -9.930 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 3.120 (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: 306 Temperature: 1.350000 Total energy: -229.573107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.573107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.178069 (E_RNA) where: Base-Base interactions energy: -150.082 where: short stacking energy: -64.001 Base-Backbone interact. energy: 0.156 local terms energy: -83.251535 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -346.325294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.325294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.521023 (E_RNA) where: Base-Base interactions energy: -248.674 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.846 local terms energy: -97.000981 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -330.427827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.427827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.476570 (E_RNA) where: Base-Base interactions energy: -234.010 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.416 local terms energy: -96.050355 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -310.674115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.674115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.810848 (E_RNA) where: Base-Base interactions energy: -218.905 where: short stacking energy: -85.019 Base-Backbone interact. energy: -0.388 local terms energy: -91.517836 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -23.633 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: 6 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -280.410368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.410368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.484119 (E_RNA) where: Base-Base interactions energy: -198.957 where: short stacking energy: -77.556 Base-Backbone interact. energy: -0.058 local terms energy: -81.468776 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -299.721052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.721052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.784653 (E_RNA) where: Base-Base interactions energy: -211.700 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.204 local terms energy: -87.881080 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -18.694 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: 8 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -288.297993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.297993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.646984 (E_RNA) where: Base-Base interactions energy: -208.692 where: short stacking energy: -80.589 Base-Backbone interact. energy: -0.475 local terms energy: -79.480078 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -18.148 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: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -212.057030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.057030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.849879 (E_RNA) where: Base-Base interactions energy: -140.958 where: short stacking energy: -63.433 Base-Backbone interact. energy: -0.395 local terms energy: -76.496740 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. 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: -207.667070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.667070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.488132 (E_RNA) where: Base-Base interactions energy: -141.615 where: short stacking energy: -56.027 Base-Backbone interact. energy: -0.271 local terms energy: -68.602189 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 2.821 (S_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: 308 Temperature: 0.900000 Total energy: -334.271586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.271586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.272762 (E_RNA) where: Base-Base interactions energy: -241.785 where: short stacking energy: -96.444 Base-Backbone interact. energy: -0.293 local terms energy: -92.195422 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -23.507 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: 308 Temperature: 0.964286 Total energy: -341.640359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.640359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.754405 (E_RNA) where: Base-Base interactions energy: -249.175 where: short stacking energy: -98.546 Base-Backbone interact. energy: 1.284 local terms energy: -93.863074 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -320.914265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.914265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.997665 (E_RNA) where: Base-Base interactions energy: -234.339 where: short stacking energy: -86.586 Base-Backbone interact. energy: -0.549 local terms energy: -86.109659 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -18.240 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: 308 Temperature: 1.092857 Total energy: -289.849961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.849961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.914827 (E_RNA) where: Base-Base interactions energy: -205.137 where: short stacking energy: -85.390 Base-Backbone interact. energy: -0.289 local terms energy: -84.488758 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -294.171657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.171657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.171657 (E_RNA) where: Base-Base interactions energy: -208.950 where: short stacking energy: -72.020 Base-Backbone interact. energy: -0.435 local terms energy: -84.786727 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -281.855237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.855237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.036591 (E_RNA) where: Base-Base interactions energy: -190.590 where: short stacking energy: -71.118 Base-Backbone interact. energy: -0.281 local terms energy: -91.165978 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -23.231 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: 2 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -212.595835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.595835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.257749 (E_RNA) where: Base-Base interactions energy: -144.360 where: short stacking energy: -58.265 Base-Backbone interact. energy: -0.166 local terms energy: -74.730944 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -6.591 Dist. restrs. and SS energy: 6.662 (S_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: 308 Temperature: 1.350000 Total energy: -217.452861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.452861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.814589 (E_RNA) where: Base-Base interactions energy: -158.338 where: short stacking energy: -57.261 Base-Backbone interact. energy: -0.294 local terms energy: -62.183187 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: 3.362 (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: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -342.456785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.456785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.456785 (E_RNA) where: Base-Base interactions energy: -245.803 where: short stacking energy: -99.382 Base-Backbone interact. energy: -0.497 local terms energy: -96.157001 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -336.044107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.044107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.053520 (E_RNA) where: Base-Base interactions energy: -244.663 where: short stacking energy: -86.876 Base-Backbone interact. energy: -0.235 local terms energy: -91.155392 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -23.240 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: 4 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -320.317656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.317656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.369020 (E_RNA) where: Base-Base interactions energy: -232.221 where: short stacking energy: -90.963 Base-Backbone interact. energy: 0.216 local terms energy: -88.363824 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -294.698917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.698917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.999579 (E_RNA) where: Base-Base interactions energy: -207.102 where: short stacking energy: -76.343 Base-Backbone interact. energy: -1.608 local terms energy: -86.288726 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -17.688 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: 6 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -284.466393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.466393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.807337 (E_RNA) where: Base-Base interactions energy: -198.876 where: short stacking energy: -87.011 Base-Backbone interact. energy: -0.678 local terms energy: -85.253151 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -19.481 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: 5 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -278.381369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.381369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.794933 (E_RNA) where: Base-Base interactions energy: -206.776 where: short stacking energy: -72.515 Base-Backbone interact. energy: -0.533 local terms energy: -71.485023 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -10.736 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -19.978 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: 2 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -223.569413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.569413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.826700 (E_RNA) where: Base-Base interactions energy: -154.506 where: short stacking energy: -55.332 Base-Backbone interact. energy: -0.731 local terms energy: -68.589947 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -218.162648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.162648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.573060 (E_RNA) where: Base-Base interactions energy: -152.325 where: short stacking energy: -57.012 Base-Backbone interact. energy: -0.326 local terms energy: -66.921822 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -334.604359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.604359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.744413 (E_RNA) where: Base-Base interactions energy: -236.880 where: short stacking energy: -95.357 Base-Backbone interact. energy: 0.863 local terms energy: -98.727825 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -23.470 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: 7 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -329.177119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.177119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.229228 (E_RNA) where: Base-Base interactions energy: -228.672 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.748 local terms energy: -99.809545 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -23.674 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: 4 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -323.137920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.137920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.171481 (E_RNA) where: Base-Base interactions energy: -234.238 where: short stacking energy: -93.831 Base-Backbone interact. energy: 0.128 local terms energy: -89.061233 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -24.436 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: 8 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -294.079387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.079387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.302881 (E_RNA) where: Base-Base interactions energy: -212.031 where: short stacking energy: -82.414 Base-Backbone interact. energy: 0.959 local terms energy: -83.230742 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -309.214319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.214319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.372949 (E_RNA) where: Base-Base interactions energy: -214.979 where: short stacking energy: -77.285 Base-Backbone interact. energy: -0.840 local terms energy: -93.553963 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -21.428 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: 6 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -269.532217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.532217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.636327 (E_RNA) where: Base-Base interactions energy: -185.953 where: short stacking energy: -66.843 Base-Backbone interact. energy: -0.194 local terms energy: -83.489228 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -20.351 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: 310 Temperature: 1.285714 Total energy: -233.616736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.616736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.519284 (E_RNA) where: Base-Base interactions energy: -172.561 where: short stacking energy: -64.336 Base-Backbone interact. energy: -0.358 local terms energy: -61.600574 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.903 (S_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: 310 Temperature: 1.350000 Total energy: -220.206094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.206094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.560593 (E_RNA) where: Base-Base interactions energy: -160.886 where: short stacking energy: -58.885 Base-Backbone interact. energy: -0.399 local terms energy: -65.276169 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -341.279649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.279649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.282024 (E_RNA) where: Base-Base interactions energy: -237.300 where: short stacking energy: -92.448 Base-Backbone interact. energy: 0.278 local terms energy: -104.259339 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -319.801350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.801350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.900545 (E_RNA) where: Base-Base interactions energy: -225.751 where: short stacking energy: -91.912 Base-Backbone interact. energy: -0.508 local terms energy: -93.641038 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -19.928 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: 7 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -315.727306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.727306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.875988 (E_RNA) where: Base-Base interactions energy: -225.015 where: short stacking energy: -87.065 Base-Backbone interact. energy: -0.956 local terms energy: -89.905238 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -25.852 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: 311 Temperature: 1.092857 Total energy: -288.889368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.889368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.918957 (E_RNA) where: Base-Base interactions energy: -212.526 where: short stacking energy: -80.349 Base-Backbone interact. energy: -0.512 local terms energy: -75.880628 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -18.734 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: 8 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -291.661108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.661108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.740961 (E_RNA) where: Base-Base interactions energy: -217.483 where: short stacking energy: -77.651 Base-Backbone interact. energy: 1.002 local terms energy: -75.259079 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -10.554 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: 2 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -262.741665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.741665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.609549 (E_RNA) where: Base-Base interactions energy: -181.282 where: short stacking energy: -78.847 Base-Backbone interact. energy: -0.025 local terms energy: -83.303245 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 1.868 (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: 311 Temperature: 1.285714 Total energy: -262.492336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.492336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.929586 (E_RNA) where: Base-Base interactions energy: -182.999 where: short stacking energy: -73.025 Base-Backbone interact. energy: -0.829 local terms energy: -79.101243 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -13.983 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: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -232.841704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.841704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.989404 (E_RNA) where: Base-Base interactions energy: -170.004 where: short stacking energy: -72.531 Base-Backbone interact. energy: -0.120 local terms energy: -64.865864 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -339.320907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.320907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.370890 (E_RNA) where: Base-Base interactions energy: -242.491 where: short stacking energy: -97.251 Base-Backbone interact. energy: -0.283 local terms energy: -96.596531 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -25.133 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: 4 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -323.157931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.157931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.188282 (E_RNA) where: Base-Base interactions energy: -230.639 where: short stacking energy: -91.840 Base-Backbone interact. energy: -0.681 local terms energy: -91.867668 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -324.588728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.588728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.788809 (E_RNA) where: Base-Base interactions energy: -231.985 where: short stacking energy: -98.059 Base-Backbone interact. energy: -0.409 local terms energy: -92.394279 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -24.851 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: 5 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -295.910620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.910620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.910620 (E_RNA) where: Base-Base interactions energy: -204.518 where: short stacking energy: -69.324 Base-Backbone interact. energy: -1.267 local terms energy: -90.125832 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -290.330143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.330143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.371696 (E_RNA) where: Base-Base interactions energy: -210.674 where: short stacking energy: -82.902 Base-Backbone interact. energy: -0.477 local terms energy: -79.220762 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -15.269 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: 2 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -248.951699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.951699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.351379 (E_RNA) where: Base-Base interactions energy: -164.274 where: short stacking energy: -62.623 Base-Backbone interact. energy: -0.019 local terms energy: -85.058765 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -271.956716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.956716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.321458 (E_RNA) where: Base-Base interactions energy: -194.595 where: short stacking energy: -83.324 Base-Backbone interact. energy: -0.825 local terms energy: -76.901171 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -17.229 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: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -224.327126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.327126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.850125 (E_RNA) where: Base-Base interactions energy: -162.945 where: short stacking energy: -70.692 Base-Backbone interact. energy: 1.870 local terms energy: -63.775457 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -327.530198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.530198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.669079 (E_RNA) where: Base-Base interactions energy: -229.249 where: short stacking energy: -93.016 Base-Backbone interact. energy: -1.388 local terms energy: -97.032089 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -22.498 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: 313 Temperature: 0.964286 Total energy: -325.964504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.964504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.982165 (E_RNA) where: Base-Base interactions energy: -227.221 where: short stacking energy: -85.571 Base-Backbone interact. energy: -0.790 local terms energy: -97.971800 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -19.767 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: 313 Temperature: 1.028571 Total energy: -310.797260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.797260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.808383 (E_RNA) where: Base-Base interactions energy: -218.022 where: short stacking energy: -82.925 Base-Backbone interact. energy: -1.218 local terms energy: -91.567561 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -300.168008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.168008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.221019 (E_RNA) where: Base-Base interactions energy: -215.726 where: short stacking energy: -80.132 Base-Backbone interact. energy: -0.386 local terms energy: -84.108830 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -308.437210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.437210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706948 (E_RNA) where: Base-Base interactions energy: -224.949 where: short stacking energy: -87.845 Base-Backbone interact. energy: -0.743 local terms energy: -83.015060 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -274.445608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.445608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.599143 (E_RNA) where: Base-Base interactions energy: -192.237 where: short stacking energy: -69.120 Base-Backbone interact. energy: 1.508 local terms energy: -83.869935 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -16.765 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: 313 Temperature: 1.285714 Total energy: -224.593320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.593320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.879368 (E_RNA) where: Base-Base interactions energy: -157.279 where: short stacking energy: -61.958 Base-Backbone interact. energy: 0.103 local terms energy: -67.703096 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -13.057 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: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -222.290568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.290568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.910115 (E_RNA) where: Base-Base interactions energy: -149.064 where: short stacking energy: -57.982 Base-Backbone interact. energy: -0.386 local terms energy: -74.460299 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -323.147908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.147908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.147908 (E_RNA) where: Base-Base interactions energy: -238.116 where: short stacking energy: -92.241 Base-Backbone interact. energy: -0.935 local terms energy: -84.096641 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -328.025191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.025191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.085833 (E_RNA) where: Base-Base interactions energy: -234.182 where: short stacking energy: -94.365 Base-Backbone interact. energy: -0.269 local terms energy: -93.634717 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -27.083 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: 4 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -309.885858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.885858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.885858 (E_RNA) where: Base-Base interactions energy: -228.030 where: short stacking energy: -85.355 Base-Backbone interact. energy: -0.290 local terms energy: -81.565367 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -299.277920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.277920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.474068 (E_RNA) where: Base-Base interactions energy: -215.074 where: short stacking energy: -78.125 Base-Backbone interact. energy: -0.373 local terms energy: -84.027324 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -17.985 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: 314 Temperature: 1.157143 Total energy: -270.085909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.085909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.161036 (E_RNA) where: Base-Base interactions energy: -194.899 where: short stacking energy: -81.823 Base-Backbone interact. energy: -0.481 local terms energy: -74.780799 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -15.260 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: 5 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -305.378328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.378328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.391791 (E_RNA) where: Base-Base interactions energy: -217.381 where: short stacking energy: -84.375 Base-Backbone interact. energy: -0.687 local terms energy: -87.323438 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -240.609698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.609698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.051285 (E_RNA) where: Base-Base interactions energy: -164.370 where: short stacking energy: -62.512 Base-Backbone interact. energy: -0.423 local terms energy: -76.258129 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -240.806606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.806606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.494039 (E_RNA) where: Base-Base interactions energy: -163.457 where: short stacking energy: -68.675 Base-Backbone interact. energy: -0.236 local terms energy: -79.800330 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 2.687 (S_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: 315 Temperature: 0.900000 Total energy: -325.530843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.530843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.673323 (E_RNA) where: Base-Base interactions energy: -233.448 where: short stacking energy: -93.044 Base-Backbone interact. energy: -0.301 local terms energy: -91.924495 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -23.779 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: 315 Temperature: 0.964286 Total energy: -322.726920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.726920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.769524 (E_RNA) where: Base-Base interactions energy: -237.477 where: short stacking energy: -88.841 Base-Backbone interact. energy: -0.304 local terms energy: -84.987986 where: bonds (distance) C4'-P energy: -9.190 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -25.748 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: 315 Temperature: 1.028571 Total energy: -314.708692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.708692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.756564 (E_RNA) where: Base-Base interactions energy: -223.007 where: short stacking energy: -93.865 Base-Backbone interact. energy: 1.332 local terms energy: -93.081862 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -20.071 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: 315 Temperature: 1.092857 Total energy: -296.541637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.541637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.738438 (E_RNA) where: Base-Base interactions energy: -212.486 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.294 local terms energy: -83.958182 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -17.684 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: 8 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -286.149941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.149941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.210080 (E_RNA) where: Base-Base interactions energy: -204.243 where: short stacking energy: -71.937 Base-Backbone interact. energy: -0.403 local terms energy: -81.563851 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -291.897295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.897295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.239058 (E_RNA) where: Base-Base interactions energy: -211.784 where: short stacking energy: -82.682 Base-Backbone interact. energy: -0.685 local terms energy: -79.770018 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -21.247 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: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -248.569333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.569333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.629571 (E_RNA) where: Base-Base interactions energy: -172.642 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.103 local terms energy: -75.885005 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -17.107 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: 315 Temperature: 1.350000 Total energy: -223.779750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.779750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.126448 (E_RNA) where: Base-Base interactions energy: -150.721 where: short stacking energy: -57.832 Base-Backbone interact. energy: -0.338 local terms energy: -73.067310 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -14.335 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: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -328.666182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.666182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.764500 (E_RNA) where: Base-Base interactions energy: -237.081 where: short stacking energy: -95.118 Base-Backbone interact. energy: -0.421 local terms energy: -91.263194 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -322.476619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.476619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.616047 (E_RNA) where: Base-Base interactions energy: -224.393 where: short stacking energy: -81.764 Base-Backbone interact. energy: -0.616 local terms energy: -97.606784 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -21.722 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: 316 Temperature: 1.028571 Total energy: -322.117624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.117624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.244562 (E_RNA) where: Base-Base interactions energy: -234.868 where: short stacking energy: -86.584 Base-Backbone interact. energy: -0.194 local terms energy: -87.182687 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -296.528762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.528762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.724798 (E_RNA) where: Base-Base interactions energy: -214.592 where: short stacking energy: -79.955 Base-Backbone interact. energy: -0.323 local terms energy: -81.810234 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -15.513 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: 5 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -299.009223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.009223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.109232 (E_RNA) where: Base-Base interactions energy: -216.811 where: short stacking energy: -84.632 Base-Backbone interact. energy: -0.859 local terms energy: -81.439727 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -287.529184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.529184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.655682 (E_RNA) where: Base-Base interactions energy: -210.733 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.475 local terms energy: -76.447987 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -16.462 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: 3 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -235.398671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.398671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.567128 (E_RNA) where: Base-Base interactions energy: -174.960 where: short stacking energy: -65.229 Base-Backbone interact. energy: -0.348 local terms energy: -60.259306 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -2.721 tors. eta vs tors. theta energy: -13.286 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: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -261.117283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.117283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.564185 (E_RNA) where: Base-Base interactions energy: -187.938 where: short stacking energy: -79.626 Base-Backbone interact. energy: -0.220 local terms energy: -73.406173 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -18.218 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: 317 Temperature: 0.900000 Total energy: -335.420627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.420627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.661894 (E_RNA) where: Base-Base interactions energy: -253.168 where: short stacking energy: -94.434 Base-Backbone interact. energy: -0.537 local terms energy: -81.957534 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -22.216 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -318.860777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.860777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.083434 (E_RNA) where: Base-Base interactions energy: -228.356 where: short stacking energy: -83.723 Base-Backbone interact. energy: -0.185 local terms energy: -90.542176 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -24.577 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: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -323.084875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.084875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.201479 (E_RNA) where: Base-Base interactions energy: -227.799 where: short stacking energy: -87.015 Base-Backbone interact. energy: -1.495 local terms energy: -93.906760 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -22.111 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: 317 Temperature: 1.092857 Total energy: -309.800015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.800015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.817437 (E_RNA) where: Base-Base interactions energy: -226.865 where: short stacking energy: -84.203 Base-Backbone interact. energy: -0.556 local terms energy: -82.396873 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -20.831 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: 6 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -279.192838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.192838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.353921 (E_RNA) where: Base-Base interactions energy: -201.318 where: short stacking energy: -76.516 Base-Backbone interact. energy: -1.143 local terms energy: -76.892883 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -16.271 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: 8 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -300.993045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.993045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.311379 (E_RNA) where: Base-Base interactions energy: -212.422 where: short stacking energy: -78.919 Base-Backbone interact. energy: -1.024 local terms energy: -87.865459 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -22.145 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: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -246.099293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.099293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.242012 (E_RNA) where: Base-Base interactions energy: -165.532 where: short stacking energy: -64.627 Base-Backbone interact. energy: 1.992 local terms energy: -82.702564 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -231.781769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.781769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.073903 (E_RNA) where: Base-Base interactions energy: -159.228 where: short stacking energy: -61.501 Base-Backbone interact. energy: -1.279 local terms energy: -71.566890 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -17.169 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: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -338.255972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.255972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.328715 (E_RNA) where: Base-Base interactions energy: -244.519 where: short stacking energy: -91.311 Base-Backbone interact. energy: -0.173 local terms energy: -93.636780 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -25.070 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: 1 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -320.386940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.386940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.467235 (E_RNA) where: Base-Base interactions energy: -225.114 where: short stacking energy: -91.020 Base-Backbone interact. energy: -0.825 local terms energy: -94.527589 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -21.672 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: 318 Temperature: 1.028571 Total energy: -322.579089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.579089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.761844 (E_RNA) where: Base-Base interactions energy: -238.661 where: short stacking energy: -89.685 Base-Backbone interact. energy: 0.252 local terms energy: -84.352726 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -327.033034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.033034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.139218 (E_RNA) where: Base-Base interactions energy: -230.314 where: short stacking energy: -97.928 Base-Backbone interact. energy: -0.579 local terms energy: -96.246624 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -24.748 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: 6 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -302.749203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.749203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.801648 (E_RNA) where: Base-Base interactions energy: -221.459 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.415 local terms energy: -80.927353 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -300.503380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.503380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.556414 (E_RNA) where: Base-Base interactions energy: -211.543 where: short stacking energy: -83.050 Base-Backbone interact. energy: -0.270 local terms energy: -88.743874 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -278.674225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.674225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.757984 (E_RNA) where: Base-Base interactions energy: -196.199 where: short stacking energy: -86.588 Base-Backbone interact. energy: 0.596 local terms energy: -83.155486 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -249.147070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.147070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.508583 (E_RNA) where: Base-Base interactions energy: -169.738 where: short stacking energy: -55.241 Base-Backbone interact. energy: -0.318 local terms energy: -79.452418 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -13.829 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: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -338.624253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.624253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.686364 (E_RNA) where: Base-Base interactions energy: -239.425 where: short stacking energy: -98.680 Base-Backbone interact. energy: -0.735 local terms energy: -98.526992 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -25.454 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: 319 Temperature: 0.964286 Total energy: -336.205411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.205411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.660674 (E_RNA) where: Base-Base interactions energy: -232.756 where: short stacking energy: -98.351 Base-Backbone interact. energy: -0.778 local terms energy: -103.127421 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -320.641548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.641548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.868370 (E_RNA) where: Base-Base interactions energy: -229.864 where: short stacking energy: -85.249 Base-Backbone interact. energy: -0.165 local terms energy: -90.840150 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -23.228 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: 7 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -317.718199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.718199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.938939 (E_RNA) where: Base-Base interactions energy: -221.284 where: short stacking energy: -88.440 Base-Backbone interact. energy: -1.744 local terms energy: -94.911111 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -280.676591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.676591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.730926 (E_RNA) where: Base-Base interactions energy: -201.641 where: short stacking energy: -76.339 Base-Backbone interact. energy: -0.321 local terms energy: -78.769094 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -268.637455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.637455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.890727 (E_RNA) where: Base-Base interactions energy: -197.702 where: short stacking energy: -83.339 Base-Backbone interact. energy: -0.116 local terms energy: -71.072051 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -6.442 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -21.186 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: 8 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -291.282363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.282363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.460793 (E_RNA) where: Base-Base interactions energy: -210.095 where: short stacking energy: -81.762 Base-Backbone interact. energy: -1.230 local terms energy: -80.135797 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -244.864173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.864173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.931955 (E_RNA) where: Base-Base interactions energy: -170.711 where: short stacking energy: -66.369 Base-Backbone interact. energy: -0.130 local terms energy: -74.090890 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -337.268907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.268907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.372142 (E_RNA) where: Base-Base interactions energy: -239.931 where: short stacking energy: -96.072 Base-Backbone interact. energy: 0.089 local terms energy: -97.530249 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -21.407 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: 4 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -329.107330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.107330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.125075 (E_RNA) where: Base-Base interactions energy: -232.112 where: short stacking energy: -94.436 Base-Backbone interact. energy: -0.659 local terms energy: -96.354365 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -321.380755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.380755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.416572 (E_RNA) where: Base-Base interactions energy: -230.071 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.373 local terms energy: -90.972796 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -320.426861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.426861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.623848 (E_RNA) where: Base-Base interactions energy: -231.235 where: short stacking energy: -92.374 Base-Backbone interact. energy: -0.111 local terms energy: -89.278252 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -24.176 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: 2 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -256.758563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.758563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.840328 (E_RNA) where: Base-Base interactions energy: -181.651 where: short stacking energy: -74.813 Base-Backbone interact. energy: -0.784 local terms energy: -74.405501 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -15.052 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: 6 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -277.332339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.332339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.349512 (E_RNA) where: Base-Base interactions energy: -207.573 where: short stacking energy: -79.836 Base-Backbone interact. energy: -0.683 local terms energy: -69.093833 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -15.914 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: 320 Temperature: 1.285714 Total energy: -298.014614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.014614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.092453 (E_RNA) where: Base-Base interactions energy: -212.884 where: short stacking energy: -85.143 Base-Backbone interact. energy: -0.089 local terms energy: -85.119433 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -20.840 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: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -242.882807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.882807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.977140 (E_RNA) where: Base-Base interactions energy: -174.881 where: short stacking energy: -68.200 Base-Backbone interact. energy: 0.850 local terms energy: -68.946137 where: bonds (distance) C4'-P energy: -8.000 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -339.468609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.468609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.468609 (E_RNA) where: Base-Base interactions energy: -244.335 where: short stacking energy: -95.742 Base-Backbone interact. energy: -0.940 local terms energy: -94.194152 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -336.110808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.110808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.155187 (E_RNA) where: Base-Base interactions energy: -234.058 where: short stacking energy: -91.534 Base-Backbone interact. energy: -0.765 local terms energy: -101.332344 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -313.742058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.742058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.872895 (E_RNA) where: Base-Base interactions energy: -215.843 where: short stacking energy: -89.871 Base-Backbone interact. energy: -0.760 local terms energy: -97.269374 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -317.586475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.586475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.673997 (E_RNA) where: Base-Base interactions energy: -223.227 where: short stacking energy: -88.097 Base-Backbone interact. energy: -0.439 local terms energy: -94.007818 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -277.990201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.990201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.613667 (E_RNA) where: Base-Base interactions energy: -192.699 where: short stacking energy: -85.599 Base-Backbone interact. energy: -0.012 local terms energy: -85.903201 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -282.768451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.768451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.833049 (E_RNA) where: Base-Base interactions energy: -215.995 where: short stacking energy: -82.059 Base-Backbone interact. energy: -1.337 local terms energy: -65.500583 where: bonds (distance) C4'-P energy: -6.461 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -2.283 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -281.490105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.490105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.781075 (E_RNA) where: Base-Base interactions energy: -196.507 where: short stacking energy: -74.380 Base-Backbone interact. energy: -0.231 local terms energy: -85.043298 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -18.082 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: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -233.994752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.994752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.438440 (E_RNA) where: Base-Base interactions energy: -152.645 where: short stacking energy: -67.699 Base-Backbone interact. energy: -0.030 local terms energy: -81.763247 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -334.121083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.121083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.358948 (E_RNA) where: Base-Base interactions energy: -236.451 where: short stacking energy: -91.953 Base-Backbone interact. energy: 0.053 local terms energy: -97.961168 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -24.954 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: 322 Temperature: 0.964286 Total energy: -340.461622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.461622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.498577 (E_RNA) where: Base-Base interactions energy: -249.587 where: short stacking energy: -93.040 Base-Backbone interact. energy: -0.400 local terms energy: -90.511502 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -23.820 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: 4 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -300.624683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.624683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.710600 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -72.838 Base-Backbone interact. energy: -0.534 local terms energy: -92.793743 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -22.465 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: 1 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -298.749938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.749938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.778832 (E_RNA) where: Base-Base interactions energy: -219.112 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.740 local terms energy: -78.926244 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -293.641779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.641779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.688006 (E_RNA) where: Base-Base interactions energy: -213.258 where: short stacking energy: -78.345 Base-Backbone interact. energy: 1.436 local terms energy: -81.866183 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -16.751 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: 2 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -276.816040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.816040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.027682 (E_RNA) where: Base-Base interactions energy: -195.291 where: short stacking energy: -79.295 Base-Backbone interact. energy: 0.403 local terms energy: -82.139351 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -14.672 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: 3 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -231.308217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.308217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.819984 (E_RNA) where: Base-Base interactions energy: -157.573 where: short stacking energy: -62.020 Base-Backbone interact. energy: -0.136 local terms energy: -74.110946 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -12.331 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -282.284845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.284845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.284845 (E_RNA) where: Base-Base interactions energy: -201.066 where: short stacking energy: -69.607 Base-Backbone interact. energy: -1.344 local terms energy: -79.875134 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -325.307885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.307885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.415468 (E_RNA) where: Base-Base interactions energy: -231.125 where: short stacking energy: -84.875 Base-Backbone interact. energy: -0.607 local terms energy: -93.684046 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -23.172 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: 5 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -340.397157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.397157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.402060 (E_RNA) where: Base-Base interactions energy: -243.364 where: short stacking energy: -103.291 Base-Backbone interact. energy: -1.312 local terms energy: -95.726229 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -25.107 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: 4 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -326.280664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.280664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.574712 (E_RNA) where: Base-Base interactions energy: -229.803 where: short stacking energy: -93.718 Base-Backbone interact. energy: -0.745 local terms energy: -96.026707 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -302.592210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.592210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.614917 (E_RNA) where: Base-Base interactions energy: -216.474 where: short stacking energy: -82.578 Base-Backbone interact. energy: -1.420 local terms energy: -84.721602 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -304.110589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.110589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.510711 (E_RNA) where: Base-Base interactions energy: -210.300 where: short stacking energy: -82.924 Base-Backbone interact. energy: -1.833 local terms energy: -92.377668 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -20.591 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: 2 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -277.487500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.487500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.487500 (E_RNA) where: Base-Base interactions energy: -197.338 where: short stacking energy: -81.589 Base-Backbone interact. energy: -0.160 local terms energy: -79.989505 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -239.422631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.422631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.649820 (E_RNA) where: Base-Base interactions energy: -163.091 where: short stacking energy: -60.283 Base-Backbone interact. energy: -0.320 local terms energy: -78.239063 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 2.227 (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: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -269.711860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.711860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.941948 (E_RNA) where: Base-Base interactions energy: -188.595 where: short stacking energy: -70.124 Base-Backbone interact. energy: 0.970 local terms energy: -82.317050 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -17.110 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: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -326.479948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.479948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.590688 (E_RNA) where: Base-Base interactions energy: -232.618 where: short stacking energy: -96.010 Base-Backbone interact. energy: -1.061 local terms energy: -92.912623 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -22.769 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: 5 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -340.118446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.118446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.307142 (E_RNA) where: Base-Base interactions energy: -246.812 where: short stacking energy: -100.440 Base-Backbone interact. energy: 0.852 local terms energy: -94.347378 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -323.956477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.956477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.072309 (E_RNA) where: Base-Base interactions energy: -225.873 where: short stacking energy: -84.255 Base-Backbone interact. energy: -0.999 local terms energy: -97.200592 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -295.560079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.560079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.560079 (E_RNA) where: Base-Base interactions energy: -213.766 where: short stacking energy: -79.476 Base-Backbone interact. energy: 0.696 local terms energy: -82.490697 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -317.260408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.260408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.299443 (E_RNA) where: Base-Base interactions energy: -230.977 where: short stacking energy: -88.484 Base-Backbone interact. energy: -0.127 local terms energy: -86.195104 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -290.500775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.500775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.522173 (E_RNA) where: Base-Base interactions energy: -199.959 where: short stacking energy: -76.945 Base-Backbone interact. energy: -0.511 local terms energy: -90.052218 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -21.838 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: 6 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -267.808422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.808422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.927865 (E_RNA) where: Base-Base interactions energy: -198.237 where: short stacking energy: -70.555 Base-Backbone interact. energy: 0.799 local terms energy: -70.489433 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -227.945034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.945034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.096414 (E_RNA) where: Base-Base interactions energy: -154.940 where: short stacking energy: -49.888 Base-Backbone interact. energy: -0.296 local terms energy: -73.860846 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -323.954270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.954270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.003980 (E_RNA) where: Base-Base interactions energy: -231.785 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.731 local terms energy: -91.487364 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -327.511417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.511417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.553075 (E_RNA) where: Base-Base interactions energy: -242.502 where: short stacking energy: -95.930 Base-Backbone interact. energy: 0.618 local terms energy: -85.668960 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -24.453 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: 4 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -309.862234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.862234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.029673 (E_RNA) where: Base-Base interactions energy: -220.429 where: short stacking energy: -92.382 Base-Backbone interact. energy: -1.018 local terms energy: -88.582585 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -21.887 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: 1 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -307.626778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.626778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.837898 (E_RNA) where: Base-Base interactions energy: -218.886 where: short stacking energy: -84.484 Base-Backbone interact. energy: -1.046 local terms energy: -87.905019 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -287.519758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.519758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.596586 (E_RNA) where: Base-Base interactions energy: -200.445 where: short stacking energy: -73.371 Base-Backbone interact. energy: -0.384 local terms energy: -86.768024 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -291.418150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.418150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.634960 (E_RNA) where: Base-Base interactions energy: -213.154 where: short stacking energy: -81.883 Base-Backbone interact. energy: -1.382 local terms energy: -77.098780 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -18.090 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: 325 Temperature: 1.285714 Total energy: -278.544333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.544333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.549763 (E_RNA) where: Base-Base interactions energy: -201.797 where: short stacking energy: -73.668 Base-Backbone interact. energy: 0.475 local terms energy: -77.227806 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -14.550 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: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -250.269456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.269456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.275316 (E_RNA) where: Base-Base interactions energy: -179.901 where: short stacking energy: -69.689 Base-Backbone interact. energy: 0.131 local terms energy: -70.504737 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -12.576 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -330.778466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.778466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.890947 (E_RNA) where: Base-Base interactions energy: -240.105 where: short stacking energy: -91.312 Base-Backbone interact. energy: -1.421 local terms energy: -89.364127 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -23.984 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: 326 Temperature: 0.964286 Total energy: -324.754638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.754638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.836360 (E_RNA) where: Base-Base interactions energy: -231.926 where: short stacking energy: -87.260 Base-Backbone interact. energy: -1.476 local terms energy: -91.434356 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -23.695 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: 1 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -307.167413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.167413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.390149 (E_RNA) where: Base-Base interactions energy: -215.063 where: short stacking energy: -91.514 Base-Backbone interact. energy: -0.426 local terms energy: -91.901259 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -23.925 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: 4 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -306.378616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.378616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.446372 (E_RNA) where: Base-Base interactions energy: -216.705 where: short stacking energy: -81.777 Base-Backbone interact. energy: -0.856 local terms energy: -88.885717 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -19.139 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: 6 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -308.967047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.967047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.092219 (E_RNA) where: Base-Base interactions energy: -221.461 where: short stacking energy: -89.298 Base-Backbone interact. energy: -1.386 local terms energy: -86.245437 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -22.607 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: 8 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -281.147924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.147924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.202853 (E_RNA) where: Base-Base interactions energy: -200.074 where: short stacking energy: -73.821 Base-Backbone interact. energy: -0.836 local terms energy: -80.292869 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -16.938 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: 326 Temperature: 1.285714 Total energy: -252.763246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.763246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.079935 (E_RNA) where: Base-Base interactions energy: -175.821 where: short stacking energy: -64.780 Base-Backbone interact. energy: -0.090 local terms energy: -77.169268 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -16.329 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: 326 Temperature: 1.350000 Total energy: -270.135345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.135345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.185452 (E_RNA) where: Base-Base interactions energy: -197.926 where: short stacking energy: -66.371 Base-Backbone interact. energy: -0.516 local terms energy: -71.743768 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -14.135 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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -336.132103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.132103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.330054 (E_RNA) where: Base-Base interactions energy: -235.836 where: short stacking energy: -89.641 Base-Backbone interact. energy: -0.582 local terms energy: -99.911895 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -326.546455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.546455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.662047 (E_RNA) where: Base-Base interactions energy: -231.900 where: short stacking energy: -90.849 Base-Backbone interact. energy: -0.504 local terms energy: -94.258123 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -21.690 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: 327 Temperature: 1.028571 Total energy: -312.611618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.611618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.854790 (E_RNA) where: Base-Base interactions energy: -231.490 where: short stacking energy: -91.221 Base-Backbone interact. energy: -1.170 local terms energy: -80.194252 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -19.332 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: 6 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -306.289147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.289147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.376708 (E_RNA) where: Base-Base interactions energy: -218.303 where: short stacking energy: -86.591 Base-Backbone interact. energy: -0.227 local terms energy: -87.847045 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -290.249372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.249372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.275480 (E_RNA) where: Base-Base interactions energy: -209.833 where: short stacking energy: -80.206 Base-Backbone interact. energy: 1.725 local terms energy: -82.167348 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -16.709 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: 8 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -289.140767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.140767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.304177 (E_RNA) where: Base-Base interactions energy: -211.734 where: short stacking energy: -76.812 Base-Backbone interact. energy: -0.485 local terms energy: -77.084760 where: bonds (distance) C4'-P energy: -4.933 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -17.924 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: 327 Temperature: 1.285714 Total energy: -247.559136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.559136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.983593 (E_RNA) where: Base-Base interactions energy: -174.217 where: short stacking energy: -64.480 Base-Backbone interact. energy: -0.440 local terms energy: -73.326625 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -254.710597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.710597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.853827 (E_RNA) where: Base-Base interactions energy: -182.161 where: short stacking energy: -72.615 Base-Backbone interact. energy: -0.742 local terms energy: -71.950709 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -17.150 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -330.918382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.918382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.004061 (E_RNA) where: Base-Base interactions energy: -239.770 where: short stacking energy: -90.127 Base-Backbone interact. energy: -0.631 local terms energy: -90.603529 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -22.157 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: 5 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -332.114600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.114600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.132995 (E_RNA) where: Base-Base interactions energy: -246.986 where: short stacking energy: -96.545 Base-Backbone interact. energy: -0.720 local terms energy: -84.427483 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -25.324 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: 1 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -325.341351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.341351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.506517 (E_RNA) where: Base-Base interactions energy: -227.537 where: short stacking energy: -94.313 Base-Backbone interact. energy: -0.757 local terms energy: -97.212477 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -313.031473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.031473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.244444 (E_RNA) where: Base-Base interactions energy: -220.660 where: short stacking energy: -88.239 Base-Backbone interact. energy: -0.728 local terms energy: -91.855736 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -311.962645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.962645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.244443 (E_RNA) where: Base-Base interactions energy: -223.239 where: short stacking energy: -89.320 Base-Backbone interact. energy: -1.721 local terms energy: -87.284502 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -294.308829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.308829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.418898 (E_RNA) where: Base-Base interactions energy: -208.172 where: short stacking energy: -84.292 Base-Backbone interact. energy: -0.689 local terms energy: -85.557410 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -269.356200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.356200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.498820 (E_RNA) where: Base-Base interactions energy: -194.653 where: short stacking energy: -77.271 Base-Backbone interact. energy: 0.825 local terms energy: -75.670236 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -260.102073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.102073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.334555 (E_RNA) where: Base-Base interactions energy: -187.222 where: short stacking energy: -64.623 Base-Backbone interact. energy: -0.276 local terms energy: -72.836680 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -340.369549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.369549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.408728 (E_RNA) where: Base-Base interactions energy: -241.717 where: short stacking energy: -100.476 Base-Backbone interact. energy: -0.590 local terms energy: -98.101527 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -24.214 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: 329 Temperature: 0.964286 Total energy: -335.018701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.018701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.031723 (E_RNA) where: Base-Base interactions energy: -233.198 where: short stacking energy: -92.061 Base-Backbone interact. energy: -1.063 local terms energy: -100.771290 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -25.702 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: 329 Temperature: 1.028571 Total energy: -320.060331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.060331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.247221 (E_RNA) where: Base-Base interactions energy: -226.966 where: short stacking energy: -87.696 Base-Backbone interact. energy: -0.393 local terms energy: -92.888213 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -298.580883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.580883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.913212 (E_RNA) where: Base-Base interactions energy: -208.471 where: short stacking energy: -79.512 Base-Backbone interact. energy: -0.231 local terms energy: -90.211242 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -19.528 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: 6 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -310.099035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.099035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.410965 (E_RNA) where: Base-Base interactions energy: -219.183 where: short stacking energy: -90.308 Base-Backbone interact. energy: -0.291 local terms energy: -90.937119 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -289.983333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.983333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.193050 (E_RNA) where: Base-Base interactions energy: -206.634 where: short stacking energy: -85.054 Base-Backbone interact. energy: -0.580 local terms energy: -82.978834 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -17.313 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: 4 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -289.160457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.160457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.183192 (E_RNA) where: Base-Base interactions energy: -208.221 where: short stacking energy: -77.898 Base-Backbone interact. energy: -0.437 local terms energy: -80.524544 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -257.659004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.659004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.970651 (E_RNA) where: Base-Base interactions energy: -185.014 where: short stacking energy: -68.788 Base-Backbone interact. energy: 2.686 local terms energy: -75.642898 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -342.197485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.197485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.449553 (E_RNA) where: Base-Base interactions energy: -240.318 where: short stacking energy: -95.065 Base-Backbone interact. energy: -0.792 local terms energy: -101.339333 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -26.763 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: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -325.435653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.435653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.476991 (E_RNA) where: Base-Base interactions energy: -240.033 where: short stacking energy: -90.383 Base-Backbone interact. energy: -0.980 local terms energy: -84.463857 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -22.250 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: 330 Temperature: 1.028571 Total energy: -312.108342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.108342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.134394 (E_RNA) where: Base-Base interactions energy: -214.684 where: short stacking energy: -91.774 Base-Backbone interact. energy: -0.271 local terms energy: -97.179192 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -305.927023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.927023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.232474 (E_RNA) where: Base-Base interactions energy: -227.140 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.152 local terms energy: -78.940084 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -20.235 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: 6 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -306.998707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.998707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.076050 (E_RNA) where: Base-Base interactions energy: -212.902 where: short stacking energy: -88.320 Base-Backbone interact. energy: -0.194 local terms energy: -93.980111 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -23.033 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: 3 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -279.853850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.853850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.464302 (E_RNA) where: Base-Base interactions energy: -184.538 where: short stacking energy: -78.661 Base-Backbone interact. energy: -0.660 local terms energy: -95.266962 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -288.337382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.337382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.510144 (E_RNA) where: Base-Base interactions energy: -206.042 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.324 local terms energy: -82.144267 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -267.061172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.061172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.125450 (E_RNA) where: Base-Base interactions energy: -190.869 where: short stacking energy: -71.096 Base-Backbone interact. energy: -0.325 local terms energy: -75.931462 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -335.791503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.791503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.952921 (E_RNA) where: Base-Base interactions energy: -234.181 where: short stacking energy: -98.054 Base-Backbone interact. energy: -0.684 local terms energy: -101.087395 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -24.298 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: 331 Temperature: 0.964286 Total energy: -328.071544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.071544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.509474 (E_RNA) where: Base-Base interactions energy: -238.318 where: short stacking energy: -91.782 Base-Backbone interact. energy: -0.380 local terms energy: -89.811095 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -319.576517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.576517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.620573 (E_RNA) where: Base-Base interactions energy: -230.578 where: short stacking energy: -89.081 Base-Backbone interact. energy: -0.780 local terms energy: -88.261794 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -313.349102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.349102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.353347 (E_RNA) where: Base-Base interactions energy: -229.699 where: short stacking energy: -88.582 Base-Backbone interact. energy: -1.804 local terms energy: -81.850835 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -313.110192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.110192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.110192 (E_RNA) where: Base-Base interactions energy: -224.849 where: short stacking energy: -86.246 Base-Backbone interact. energy: -0.718 local terms energy: -87.542648 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -294.732118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.732118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.973514 (E_RNA) where: Base-Base interactions energy: -202.323 where: short stacking energy: -80.934 Base-Backbone interact. energy: -0.556 local terms energy: -92.093875 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -265.670417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.670417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.878552 (E_RNA) where: Base-Base interactions energy: -190.739 where: short stacking energy: -68.252 Base-Backbone interact. energy: 1.071 local terms energy: -76.210600 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -267.348043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.348043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.431369 (E_RNA) where: Base-Base interactions energy: -191.428 where: short stacking energy: -67.852 Base-Backbone interact. energy: -0.420 local terms energy: -75.583426 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -14.570 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: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -333.436564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.436564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.555643 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -97.509 Base-Backbone interact. energy: -1.211 local terms energy: -93.456738 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -336.544315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.544315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.589317 (E_RNA) where: Base-Base interactions energy: -235.437 where: short stacking energy: -94.191 Base-Backbone interact. energy: -0.844 local terms energy: -100.308846 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -317.078387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.078387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.107313 (E_RNA) where: Base-Base interactions energy: -230.456 where: short stacking energy: -87.834 Base-Backbone interact. energy: -0.999 local terms energy: -85.652346 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -300.071042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.071042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.209622 (E_RNA) where: Base-Base interactions energy: -219.636 where: short stacking energy: -85.903 Base-Backbone interact. energy: -0.399 local terms energy: -80.174332 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -16.336 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: 332 Temperature: 1.157143 Total energy: -301.404316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.404316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.741278 (E_RNA) where: Base-Base interactions energy: -206.303 where: short stacking energy: -84.253 Base-Backbone interact. energy: -0.253 local terms energy: -95.186033 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -22.882 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: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -303.568914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.568914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.625835 (E_RNA) where: Base-Base interactions energy: -215.852 where: short stacking energy: -82.179 Base-Backbone interact. energy: -1.001 local terms energy: -86.773134 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -275.771728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.771728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.855164 (E_RNA) where: Base-Base interactions energy: -196.033 where: short stacking energy: -70.910 Base-Backbone interact. energy: 0.878 local terms energy: -80.700784 where: bonds (distance) C4'-P energy: -10.411 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -246.399562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.399562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.939387 (E_RNA) where: Base-Base interactions energy: -168.434 where: short stacking energy: -60.803 Base-Backbone interact. energy: 1.941 local terms energy: -80.446134 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -331.593795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.593795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.786201 (E_RNA) where: Base-Base interactions energy: -236.865 where: short stacking energy: -100.161 Base-Backbone interact. energy: -0.499 local terms energy: -94.421535 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -25.595 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: 8 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -336.115216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.115216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.146103 (E_RNA) where: Base-Base interactions energy: -242.285 where: short stacking energy: -96.998 Base-Backbone interact. energy: -0.612 local terms energy: -93.248756 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -22.287 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: 333 Temperature: 1.028571 Total energy: -334.637990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.637990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.766017 (E_RNA) where: Base-Base interactions energy: -234.937 where: short stacking energy: -93.098 Base-Backbone interact. energy: -0.611 local terms energy: -99.217450 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -295.469669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.469669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.718429 (E_RNA) where: Base-Base interactions energy: -217.617 where: short stacking energy: -84.830 Base-Backbone interact. energy: -1.420 local terms energy: -76.680937 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -20.023 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: 4 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -299.417785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.417785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.975652 (E_RNA) where: Base-Base interactions energy: -216.472 where: short stacking energy: -87.333 Base-Backbone interact. energy: -0.210 local terms energy: -83.293764 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -20.711 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: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -299.649113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.649113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.846050 (E_RNA) where: Base-Base interactions energy: -215.401 where: short stacking energy: -85.182 Base-Backbone interact. energy: -0.837 local terms energy: -83.607707 where: bonds (distance) C4'-P energy: -9.073 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -280.107518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.107518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.217529 (E_RNA) where: Base-Base interactions energy: -202.545 where: short stacking energy: -80.905 Base-Backbone interact. energy: 0.742 local terms energy: -78.414310 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -7.931 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -252.472088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.472088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.738941 (E_RNA) where: Base-Base interactions energy: -179.707 where: short stacking energy: -69.081 Base-Backbone interact. energy: 1.480 local terms energy: -74.511317 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -16.576 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: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -334.947736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.947736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.033632 (E_RNA) where: Base-Base interactions energy: -233.721 where: short stacking energy: -94.936 Base-Backbone interact. energy: -2.398 local terms energy: -98.915085 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -20.994 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: 5 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -333.479569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.479569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.514771 (E_RNA) where: Base-Base interactions energy: -243.021 where: short stacking energy: -98.330 Base-Backbone interact. energy: 0.655 local terms energy: -91.149568 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -331.965111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.965111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.992557 (E_RNA) where: Base-Base interactions energy: -240.857 where: short stacking energy: -93.360 Base-Backbone interact. energy: -0.467 local terms energy: -90.668693 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -24.687 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: 334 Temperature: 1.092857 Total energy: -303.588563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.588563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.692034 (E_RNA) where: Base-Base interactions energy: -209.014 where: short stacking energy: -82.284 Base-Backbone interact. energy: -1.766 local terms energy: -92.912079 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -297.723761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.723761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.761708 (E_RNA) where: Base-Base interactions energy: -209.365 where: short stacking energy: -85.709 Base-Backbone interact. energy: -1.968 local terms energy: -86.429023 where: bonds (distance) C4'-P energy: -8.381 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -293.301220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.301220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.735520 (E_RNA) where: Base-Base interactions energy: -204.973 where: short stacking energy: -78.561 Base-Backbone interact. energy: -0.333 local terms energy: -88.429405 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -21.354 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: 3 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -260.961085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.961085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.010389 (E_RNA) where: Base-Base interactions energy: -183.426 where: short stacking energy: -72.896 Base-Backbone interact. energy: 1.419 local terms energy: -79.003334 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -16.846 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: 334 Temperature: 1.350000 Total energy: -272.737248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.737248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.865583 (E_RNA) where: Base-Base interactions energy: -196.604 where: short stacking energy: -71.471 Base-Backbone interact. energy: -0.872 local terms energy: -75.389558 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -19.002 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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -330.426178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.426178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.460586 (E_RNA) where: Base-Base interactions energy: -236.498 where: short stacking energy: -90.285 Base-Backbone interact. energy: -1.040 local terms energy: -92.923251 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -20.276 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: 7 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -335.353283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.353283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.374487 (E_RNA) where: Base-Base interactions energy: -234.675 where: short stacking energy: -101.312 Base-Backbone interact. energy: -0.565 local terms energy: -100.134498 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -335.655465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.655465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.810621 (E_RNA) where: Base-Base interactions energy: -237.455 where: short stacking energy: -100.102 Base-Backbone interact. energy: 0.695 local terms energy: -99.050637 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -24.869 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: 4 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -290.294701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.294701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.419286 (E_RNA) where: Base-Base interactions energy: -203.728 where: short stacking energy: -78.443 Base-Backbone interact. energy: -0.457 local terms energy: -86.233734 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -20.536 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: 1 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -303.882935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.882935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.026162 (E_RNA) where: Base-Base interactions energy: -226.264 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.218 local terms energy: -77.544177 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -21.468 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: 6 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -293.407412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.407412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.000402 (E_RNA) where: Base-Base interactions energy: -209.560 where: short stacking energy: -83.998 Base-Backbone interact. energy: -0.915 local terms energy: -83.525735 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -247.063036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.063036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.334202 (E_RNA) where: Base-Base interactions energy: -187.415 where: short stacking energy: -62.525 Base-Backbone interact. energy: -0.047 local terms energy: -59.872090 where: bonds (distance) C4'-P energy: -5.744 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -13.431 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: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -250.785822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.785822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.006885 (E_RNA) where: Base-Base interactions energy: -194.778 where: short stacking energy: -66.875 Base-Backbone interact. energy: -0.445 local terms energy: -55.784044 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -1.706 tors. eta vs tors. theta energy: -12.244 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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -325.751175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.751175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.789765 (E_RNA) where: Base-Base interactions energy: -229.843 where: short stacking energy: -90.103 Base-Backbone interact. energy: 0.528 local terms energy: -96.474802 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -22.749 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: 8 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -327.552758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.552758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.635873 (E_RNA) where: Base-Base interactions energy: -231.375 where: short stacking energy: -95.599 Base-Backbone interact. energy: -1.241 local terms energy: -95.020505 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -24.900 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: 5 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -321.544504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.544504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.023208 (E_RNA) where: Base-Base interactions energy: -227.264 where: short stacking energy: -92.587 Base-Backbone interact. energy: -0.357 local terms energy: -94.402941 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -285.623855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.623855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.082054 (E_RNA) where: Base-Base interactions energy: -198.154 where: short stacking energy: -73.466 Base-Backbone interact. energy: -0.597 local terms energy: -87.330988 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -18.969 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: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -290.388349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.388349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.508373 (E_RNA) where: Base-Base interactions energy: -213.179 where: short stacking energy: -80.801 Base-Backbone interact. energy: -0.167 local terms energy: -77.161926 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -19.507 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: 1 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -286.052065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.052065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.286995 (E_RNA) where: Base-Base interactions energy: -209.852 where: short stacking energy: -84.698 Base-Backbone interact. energy: 0.541 local terms energy: -76.975813 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -15.456 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: 2 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -267.038878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.038878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.419666 (E_RNA) where: Base-Base interactions energy: -187.896 where: short stacking energy: -76.031 Base-Backbone interact. energy: 3.726 local terms energy: -83.249775 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -21.045 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: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -248.023607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.023607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.180600 (E_RNA) where: Base-Base interactions energy: -182.174 where: short stacking energy: -73.423 Base-Backbone interact. energy: 1.244 local terms energy: -67.250972 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -332.325850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.325850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.425681 (E_RNA) where: Base-Base interactions energy: -228.463 where: short stacking energy: -92.422 Base-Backbone interact. energy: -0.674 local terms energy: -103.288442 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -24.979 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: 5 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -324.821598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.821598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.113800 (E_RNA) where: Base-Base interactions energy: -238.100 where: short stacking energy: -91.658 Base-Backbone interact. energy: -0.382 local terms energy: -86.631484 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -19.193 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: 8 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -314.442740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.442740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.783501 (E_RNA) where: Base-Base interactions energy: -218.177 where: short stacking energy: -88.394 Base-Backbone interact. energy: -0.292 local terms energy: -96.314487 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -24.307 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: 6 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -288.750086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.750086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.300849 (E_RNA) where: Base-Base interactions energy: -205.641 where: short stacking energy: -75.229 Base-Backbone interact. energy: -1.442 local terms energy: -82.217656 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -16.672 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: 4 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -276.575884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.575884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.767803 (E_RNA) where: Base-Base interactions energy: -198.098 where: short stacking energy: -69.052 Base-Backbone interact. energy: -0.183 local terms energy: -78.486453 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -271.429220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.429220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.553695 (E_RNA) where: Base-Base interactions energy: -186.418 where: short stacking energy: -75.056 Base-Backbone interact. energy: -0.141 local terms energy: -84.994132 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -19.322 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: 337 Temperature: 1.285714 Total energy: -279.040668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.040668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.342582 (E_RNA) where: Base-Base interactions energy: -192.658 where: short stacking energy: -71.772 Base-Backbone interact. energy: -0.321 local terms energy: -86.364036 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -261.422914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.422914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.442131 (E_RNA) where: Base-Base interactions energy: -191.631 where: short stacking energy: -74.799 Base-Backbone interact. energy: 0.584 local terms energy: -70.394644 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -329.871275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.871275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.917814 (E_RNA) where: Base-Base interactions energy: -228.234 where: short stacking energy: -87.681 Base-Backbone interact. energy: -0.587 local terms energy: -101.096534 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -337.959753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.959753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.072492 (E_RNA) where: Base-Base interactions energy: -244.172 where: short stacking energy: -99.382 Base-Backbone interact. energy: 0.110 local terms energy: -94.010155 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -22.921 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: 6 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -328.588896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.588896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.837099 (E_RNA) where: Base-Base interactions energy: -234.886 where: short stacking energy: -93.805 Base-Backbone interact. energy: -1.220 local terms energy: -92.731073 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -311.987518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.987518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.058580 (E_RNA) where: Base-Base interactions energy: -229.728 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.471 local terms energy: -81.860340 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -22.439 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: 2 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -286.393254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.393254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.522485 (E_RNA) where: Base-Base interactions energy: -200.318 where: short stacking energy: -76.735 Base-Backbone interact. energy: -0.269 local terms energy: -85.935857 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -16.826 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: 4 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -270.720388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.720388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.331293 (E_RNA) where: Base-Base interactions energy: -185.152 where: short stacking energy: -74.105 Base-Backbone interact. energy: 0.172 local terms energy: -86.351205 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -17.268 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: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -284.302397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.302397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.504567 (E_RNA) where: Base-Base interactions energy: -209.560 where: short stacking energy: -77.218 Base-Backbone interact. energy: 0.081 local terms energy: -75.025824 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -19.395 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: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -241.965460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.965460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.080847 (E_RNA) where: Base-Base interactions energy: -174.884 where: short stacking energy: -65.660 Base-Backbone interact. energy: -0.352 local terms energy: -66.845437 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -13.622 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -329.322295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.322295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.322295 (E_RNA) where: Base-Base interactions energy: -229.395 where: short stacking energy: -92.331 Base-Backbone interact. energy: -1.702 local terms energy: -98.224673 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -324.922744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.922744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.975212 (E_RNA) where: Base-Base interactions energy: -233.205 where: short stacking energy: -84.118 Base-Backbone interact. energy: -0.213 local terms energy: -91.557181 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -20.651 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: 6 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -321.668789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.668789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.738389 (E_RNA) where: Base-Base interactions energy: -236.998 where: short stacking energy: -89.586 Base-Backbone interact. energy: -0.308 local terms energy: -84.432905 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -17.769 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: 8 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -313.850545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.850545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.942128 (E_RNA) where: Base-Base interactions energy: -225.166 where: short stacking energy: -85.146 Base-Backbone interact. energy: -0.354 local terms energy: -88.421797 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -18.384 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: 2 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -283.778951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.778951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.018544 (E_RNA) where: Base-Base interactions energy: -199.856 where: short stacking energy: -77.231 Base-Backbone interact. energy: 0.189 local terms energy: -84.351336 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -14.044 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: 339 Temperature: 1.221429 Total energy: -283.487644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.487644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.597976 (E_RNA) where: Base-Base interactions energy: -217.241 where: short stacking energy: -86.838 Base-Backbone interact. energy: -0.495 local terms energy: -65.861331 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -2.061 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -259.246044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.246044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.328139 (E_RNA) where: Base-Base interactions energy: -180.784 where: short stacking energy: -71.884 Base-Backbone interact. energy: -0.165 local terms energy: -78.379557 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -14.191 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: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -235.447922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.447922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.070104 (E_RNA) where: Base-Base interactions energy: -174.378 where: short stacking energy: -62.489 Base-Backbone interact. energy: -0.233 local terms energy: -61.459434 where: bonds (distance) C4'-P energy: -6.956 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 0.622 (S_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: 340 Temperature: 0.900000 Total energy: -337.002750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.002750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.002750 (E_RNA) where: Base-Base interactions energy: -243.000 where: short stacking energy: -95.871 Base-Backbone interact. energy: -0.200 local terms energy: -93.802017 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -336.328399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.328399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.536419 (E_RNA) where: Base-Base interactions energy: -231.621 where: short stacking energy: -95.522 Base-Backbone interact. energy: -0.652 local terms energy: -104.263649 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -25.144 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: 340 Temperature: 1.028571 Total energy: -319.141494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.141494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.201770 (E_RNA) where: Base-Base interactions energy: -230.126 where: short stacking energy: -94.060 Base-Backbone interact. energy: -0.254 local terms energy: -88.821175 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -22.636 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: 340 Temperature: 1.092857 Total energy: -309.496531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.496531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.665159 (E_RNA) where: Base-Base interactions energy: -229.966 where: short stacking energy: -90.526 Base-Backbone interact. energy: -0.557 local terms energy: -79.142726 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -19.069 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: 340 Temperature: 1.157143 Total energy: -296.437841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.437841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.479383 (E_RNA) where: Base-Base interactions energy: -224.850 where: short stacking energy: -81.099 Base-Backbone interact. energy: -0.172 local terms energy: -71.457417 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -21.088 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: 2 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -281.577260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.577260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.800089 (E_RNA) where: Base-Base interactions energy: -200.523 where: short stacking energy: -78.290 Base-Backbone interact. energy: 1.078 local terms energy: -82.355721 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -18.404 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: 4 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -258.940002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.940002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.262048 (E_RNA) where: Base-Base interactions energy: -189.756 where: short stacking energy: -76.415 Base-Backbone interact. energy: -0.809 local terms energy: -68.697170 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -11.152 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -14.853 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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -232.995361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.995361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.260000 (E_RNA) where: Base-Base interactions energy: -163.292 where: short stacking energy: -54.147 Base-Backbone interact. energy: -0.192 local terms energy: -69.775406 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -335.875279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.875279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.886657 (E_RNA) where: Base-Base interactions energy: -236.461 where: short stacking energy: -92.150 Base-Backbone interact. energy: -0.421 local terms energy: -99.004506 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -336.285586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.285586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.421628 (E_RNA) where: Base-Base interactions energy: -235.469 where: short stacking energy: -92.477 Base-Backbone interact. energy: -0.729 local terms energy: -100.223382 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -24.697 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: 6 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -310.242081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.242081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.364358 (E_RNA) where: Base-Base interactions energy: -222.936 where: short stacking energy: -89.928 Base-Backbone interact. energy: 1.861 local terms energy: -89.288516 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -302.381863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.381863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.422621 (E_RNA) where: Base-Base interactions energy: -224.543 where: short stacking energy: -84.432 Base-Backbone interact. energy: -0.008 local terms energy: -77.871048 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -18.020 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -296.618096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.618096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.756373 (E_RNA) where: Base-Base interactions energy: -210.783 where: short stacking energy: -87.942 Base-Backbone interact. energy: -0.320 local terms energy: -85.652985 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -291.257698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.257698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.528754 (E_RNA) where: Base-Base interactions energy: -206.212 where: short stacking energy: -81.321 Base-Backbone interact. energy: 7.345 local terms energy: -92.661675 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -22.191 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: 2 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -262.771455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.771455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.995452 (E_RNA) where: Base-Base interactions energy: -191.931 where: short stacking energy: -75.579 Base-Backbone interact. energy: -0.385 local terms energy: -70.679834 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -13.642 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: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -232.675949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.675949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.912881 (E_RNA) where: Base-Base interactions energy: -166.251 where: short stacking energy: -64.674 Base-Backbone interact. energy: -0.420 local terms energy: -66.241555 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -10.896 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: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -329.314530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.314530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.362867 (E_RNA) where: Base-Base interactions energy: -236.721 where: short stacking energy: -87.351 Base-Backbone interact. energy: -1.041 local terms energy: -91.600215 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -23.630 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: 342 Temperature: 0.964286 Total energy: -339.001603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.001603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.132967 (E_RNA) where: Base-Base interactions energy: -239.646 where: short stacking energy: -92.459 Base-Backbone interact. energy: 0.737 local terms energy: -100.224492 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -307.902358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.902358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.345969 (E_RNA) where: Base-Base interactions energy: -232.430 where: short stacking energy: -91.240 Base-Backbone interact. energy: 0.837 local terms energy: -76.753117 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -10.572 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -308.563135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.563135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.656150 (E_RNA) where: Base-Base interactions energy: -219.014 where: short stacking energy: -91.756 Base-Backbone interact. energy: -0.394 local terms energy: -89.248810 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -22.287 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: 4 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -286.455498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.455498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.572993 (E_RNA) where: Base-Base interactions energy: -205.765 where: short stacking energy: -77.571 Base-Backbone interact. energy: 1.633 local terms energy: -82.441325 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -19.436 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: 342 Temperature: 1.221429 Total energy: -272.658420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.658420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.801414 (E_RNA) where: Base-Base interactions energy: -202.984 where: short stacking energy: -72.857 Base-Backbone interact. energy: -0.556 local terms energy: -69.261487 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -3.887 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -234.324508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.324508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.614987 (E_RNA) where: Base-Base interactions energy: -168.899 where: short stacking energy: -63.658 Base-Backbone interact. energy: -0.726 local terms energy: -64.990001 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -9.756 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: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -261.110054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.110054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.547682 (E_RNA) where: Base-Base interactions energy: -184.607 where: short stacking energy: -64.679 Base-Backbone interact. energy: -0.493 local terms energy: -76.447807 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -339.300093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.300093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.360554 (E_RNA) where: Base-Base interactions energy: -246.364 where: short stacking energy: -104.663 Base-Backbone interact. energy: -0.763 local terms energy: -92.233113 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -26.906 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: 343 Temperature: 0.964286 Total energy: -335.252735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.252735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.414901 (E_RNA) where: Base-Base interactions energy: -242.037 where: short stacking energy: -97.185 Base-Backbone interact. energy: -0.289 local terms energy: -93.088324 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -306.696571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.696571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.721300 (E_RNA) where: Base-Base interactions energy: -221.211 where: short stacking energy: -87.276 Base-Backbone interact. energy: -0.430 local terms energy: -85.080001 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -21.787 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: 343 Temperature: 1.092857 Total energy: -326.796144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.796144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.864116 (E_RNA) where: Base-Base interactions energy: -237.232 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.093 local terms energy: -89.539011 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -283.165259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.165259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.422280 (E_RNA) where: Base-Base interactions energy: -202.205 where: short stacking energy: -80.807 Base-Backbone interact. energy: -0.331 local terms energy: -80.885966 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -281.071922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.071922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.101475 (E_RNA) where: Base-Base interactions energy: -212.817 where: short stacking energy: -78.600 Base-Backbone interact. energy: -0.355 local terms energy: -67.929227 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -231.325075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.325075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.239714 (E_RNA) where: Base-Base interactions energy: -157.121 where: short stacking energy: -64.513 Base-Backbone interact. energy: 0.027 local terms energy: -76.145395 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -246.605581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.605581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.794947 (E_RNA) where: Base-Base interactions energy: -178.680 where: short stacking energy: -57.281 Base-Backbone interact. energy: -0.625 local terms energy: -67.490127 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -338.537311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.537311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.622880 (E_RNA) where: Base-Base interactions energy: -236.976 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.585 local terms energy: -101.062130 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -21.110 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: 344 Temperature: 0.964286 Total energy: -328.830279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.830279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.059535 (E_RNA) where: Base-Base interactions energy: -232.391 where: short stacking energy: -94.220 Base-Backbone interact. energy: -0.504 local terms energy: -96.164771 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -27.415 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: 344 Temperature: 1.028571 Total energy: -308.135820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.135820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.307167 (E_RNA) where: Base-Base interactions energy: -220.470 where: short stacking energy: -88.614 Base-Backbone interact. energy: -0.329 local terms energy: -87.507661 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -17.980 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: 6 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -308.643184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.643184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.882141 (E_RNA) where: Base-Base interactions energy: -223.424 where: short stacking energy: -91.982 Base-Backbone interact. energy: -0.182 local terms energy: -85.276174 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -294.825259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.825259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.059539 (E_RNA) where: Base-Base interactions energy: -208.739 where: short stacking energy: -85.179 Base-Backbone interact. energy: -0.282 local terms energy: -86.038958 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -22.828 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: 4 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -278.886713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.886713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.119100 (E_RNA) where: Base-Base interactions energy: -200.648 where: short stacking energy: -81.754 Base-Backbone interact. energy: 0.600 local terms energy: -79.070827 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -3.894 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -249.622767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.622767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.756596 (E_RNA) where: Base-Base interactions energy: -172.618 where: short stacking energy: -61.059 Base-Backbone interact. energy: 0.228 local terms energy: -77.366186 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -203.182540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.182540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.172758 (E_RNA) where: Base-Base interactions energy: -144.325 where: short stacking energy: -65.021 Base-Backbone interact. energy: 1.538 local terms energy: -67.385854 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 6.990 (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: 345 Temperature: 0.900000 Total energy: -338.833280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.833280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.879586 (E_RNA) where: Base-Base interactions energy: -241.284 where: short stacking energy: -97.974 Base-Backbone interact. energy: 0.777 local terms energy: -98.372748 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -329.969971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.969971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.046373 (E_RNA) where: Base-Base interactions energy: -235.732 where: short stacking energy: -96.903 Base-Backbone interact. energy: -0.439 local terms energy: -93.874781 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -23.391 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: 8 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -298.263205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.263205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.459495 (E_RNA) where: Base-Base interactions energy: -208.347 where: short stacking energy: -80.614 Base-Backbone interact. energy: -0.688 local terms energy: -89.424114 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -16.604 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: 6 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -315.769757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.769757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.907757 (E_RNA) where: Base-Base interactions energy: -229.663 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.828 local terms energy: -85.416975 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -19.599 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: 1 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -288.041496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.041496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.221584 (E_RNA) where: Base-Base interactions energy: -216.616 where: short stacking energy: -76.781 Base-Backbone interact. energy: -0.486 local terms energy: -71.119176 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -12.103 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: 2 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -257.198072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.198072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.439347 (E_RNA) where: Base-Base interactions energy: -182.542 where: short stacking energy: -68.720 Base-Backbone interact. energy: -0.524 local terms energy: -74.373169 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -9.836 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -273.745320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.745320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.778680 (E_RNA) where: Base-Base interactions energy: -193.118 where: short stacking energy: -77.566 Base-Backbone interact. energy: -0.148 local terms energy: -80.512611 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -19.406 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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -241.783881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.783881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.012415 (E_RNA) where: Base-Base interactions energy: -165.162 where: short stacking energy: -56.945 Base-Backbone interact. energy: -0.332 local terms energy: -76.519224 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -14.034 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: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -350.526416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.526416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.929873 (E_RNA) where: Base-Base interactions energy: -244.022 where: short stacking energy: -99.911 Base-Backbone interact. energy: -0.472 local terms energy: -106.436031 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -25.746 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: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -334.047028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.047028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.047028 (E_RNA) where: Base-Base interactions energy: -240.800 where: short stacking energy: -84.070 Base-Backbone interact. energy: -1.477 local terms energy: -91.769170 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -321.198980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.198980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.296148 (E_RNA) where: Base-Base interactions energy: -230.646 where: short stacking energy: -98.696 Base-Backbone interact. energy: -0.598 local terms energy: -90.052182 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -25.065 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: 8 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -310.129996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.129996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.327254 (E_RNA) where: Base-Base interactions energy: -219.500 where: short stacking energy: -86.449 Base-Backbone interact. energy: -1.231 local terms energy: -89.595934 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -20.111 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: 1 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -284.951466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.951466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.045185 (E_RNA) where: Base-Base interactions energy: -210.019 where: short stacking energy: -70.479 Base-Backbone interact. energy: -0.949 local terms energy: -74.077097 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -260.932567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.932567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.015735 (E_RNA) where: Base-Base interactions energy: -182.999 where: short stacking energy: -72.703 Base-Backbone interact. energy: -0.556 local terms energy: -77.460264 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -18.943 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: 346 Temperature: 1.285714 Total energy: -252.236273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.236273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.242350 (E_RNA) where: Base-Base interactions energy: -170.951 where: short stacking energy: -62.918 Base-Backbone interact. energy: 1.136 local terms energy: -82.426777 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -269.980862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.980862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.225485 (E_RNA) where: Base-Base interactions energy: -193.623 where: short stacking energy: -73.024 Base-Backbone interact. energy: -0.356 local terms energy: -76.246642 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -338.911073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.911073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.919737 (E_RNA) where: Base-Base interactions energy: -247.037 where: short stacking energy: -103.045 Base-Backbone interact. energy: -0.443 local terms energy: -91.439524 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -23.499 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: 347 Temperature: 0.964286 Total energy: -331.560724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.560724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.894445 (E_RNA) where: Base-Base interactions energy: -234.343 where: short stacking energy: -84.690 Base-Backbone interact. energy: -0.568 local terms energy: -96.982905 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -323.179610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.179610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.259946 (E_RNA) where: Base-Base interactions energy: -235.026 where: short stacking energy: -94.699 Base-Backbone interact. energy: -0.843 local terms energy: -87.391165 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -315.669885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.669885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.746140 (E_RNA) where: Base-Base interactions energy: -227.874 where: short stacking energy: -87.983 Base-Backbone interact. energy: -0.372 local terms energy: -87.499832 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -22.562 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: 1 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -285.600288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.600288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.852023 (E_RNA) where: Base-Base interactions energy: -206.885 where: short stacking energy: -80.958 Base-Backbone interact. energy: -1.119 local terms energy: -77.847847 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -13.741 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -256.188392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.188392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.436727 (E_RNA) where: Base-Base interactions energy: -192.654 where: short stacking energy: -68.269 Base-Backbone interact. energy: -0.205 local terms energy: -63.577377 where: bonds (distance) C4'-P energy: -10.647 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -270.414409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.414409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.751298 (E_RNA) where: Base-Base interactions energy: -196.720 where: short stacking energy: -76.923 Base-Backbone interact. energy: -0.572 local terms energy: -73.458982 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -270.215904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.215904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.369647 (E_RNA) where: Base-Base interactions energy: -198.067 where: short stacking energy: -79.252 Base-Backbone interact. energy: -0.375 local terms energy: -71.927771 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -16.825 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: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -343.203288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.203288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.228244 (E_RNA) where: Base-Base interactions energy: -241.116 where: short stacking energy: -93.242 Base-Backbone interact. energy: -0.232 local terms energy: -101.880560 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -24.682 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: 7 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -327.303722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.303722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.409084 (E_RNA) where: Base-Base interactions energy: -234.787 where: short stacking energy: -94.742 Base-Backbone interact. energy: -0.958 local terms energy: -91.663942 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -332.112022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.112022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.178217 (E_RNA) where: Base-Base interactions energy: -237.237 where: short stacking energy: -99.589 Base-Backbone interact. energy: -0.511 local terms energy: -94.430101 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -320.761153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.761153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.147736 (E_RNA) where: Base-Base interactions energy: -228.098 where: short stacking energy: -94.927 Base-Backbone interact. energy: -0.834 local terms energy: -92.215989 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -255.807747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.807747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.003297 (E_RNA) where: Base-Base interactions energy: -186.138 where: short stacking energy: -67.601 Base-Backbone interact. energy: -0.458 local terms energy: -69.408045 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -10.540 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: 1 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -281.740500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.740500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.092667 (E_RNA) where: Base-Base interactions energy: -202.200 where: short stacking energy: -77.193 Base-Backbone interact. energy: -2.091 local terms energy: -77.801479 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -20.269 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: 348 Temperature: 1.285714 Total energy: -261.272060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.272060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.476159 (E_RNA) where: Base-Base interactions energy: -185.250 where: short stacking energy: -67.305 Base-Backbone interact. energy: -0.408 local terms energy: -75.818185 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -14.821 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: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -256.741917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.741917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.057431 (E_RNA) where: Base-Base interactions energy: -174.450 where: short stacking energy: -59.994 Base-Backbone interact. energy: -0.553 local terms energy: -82.054455 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -342.736878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.736878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.755495 (E_RNA) where: Base-Base interactions energy: -255.939 where: short stacking energy: -97.114 Base-Backbone interact. energy: -0.400 local terms energy: -86.417034 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -24.135 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: 349 Temperature: 0.964286 Total energy: -343.620886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.620886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.661166 (E_RNA) where: Base-Base interactions energy: -251.626 where: short stacking energy: -103.154 Base-Backbone interact. energy: 1.218 local terms energy: -93.252387 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -328.222822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.222822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.284194 (E_RNA) where: Base-Base interactions energy: -234.580 where: short stacking energy: -98.605 Base-Backbone interact. energy: -0.471 local terms energy: -93.232437 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -23.396 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: 349 Temperature: 1.092857 Total energy: -310.976140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.976140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.002740 (E_RNA) where: Base-Base interactions energy: -235.154 where: short stacking energy: -96.728 Base-Backbone interact. energy: -0.986 local terms energy: -74.862080 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -276.637235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.637235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.785529 (E_RNA) where: Base-Base interactions energy: -200.582 where: short stacking energy: -75.721 Base-Backbone interact. energy: -0.678 local terms energy: -75.525621 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -19.159 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: 3 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -255.567466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.567466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.851984 (E_RNA) where: Base-Base interactions energy: -183.486 where: short stacking energy: -69.081 Base-Backbone interact. energy: -0.276 local terms energy: -72.090325 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -282.350253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.350253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.411378 (E_RNA) where: Base-Base interactions energy: -210.126 where: short stacking energy: -73.805 Base-Backbone interact. energy: -0.820 local terms energy: -71.464853 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -1.838 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -248.888191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.888191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.115281 (E_RNA) where: Base-Base interactions energy: -183.413 where: short stacking energy: -73.936 Base-Backbone interact. energy: -0.662 local terms energy: -65.039623 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -10.311 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -349.730687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.730687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.732844 (E_RNA) where: Base-Base interactions energy: -253.452 where: short stacking energy: -108.130 Base-Backbone interact. energy: -0.360 local terms energy: -95.920844 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -22.725 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: 350 Temperature: 0.964286 Total energy: -330.737653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.737653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.822862 (E_RNA) where: Base-Base interactions energy: -242.119 where: short stacking energy: -92.128 Base-Backbone interact. energy: -0.887 local terms energy: -87.816349 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -325.701534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.701534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.794580 (E_RNA) where: Base-Base interactions energy: -237.291 where: short stacking energy: -97.318 Base-Backbone interact. energy: 0.741 local terms energy: -89.244233 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -22.872 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: 350 Temperature: 1.092857 Total energy: -319.661220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.661220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.685128 (E_RNA) where: Base-Base interactions energy: -235.517 where: short stacking energy: -86.529 Base-Backbone interact. energy: -0.583 local terms energy: -83.585123 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -23.842 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: 2 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -314.665642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.665642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.908161 (E_RNA) where: Base-Base interactions energy: -224.866 where: short stacking energy: -86.233 Base-Backbone interact. energy: -0.299 local terms energy: -89.743768 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -23.553 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: 3 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -279.698319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.698319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.985866 (E_RNA) where: Base-Base interactions energy: -198.820 where: short stacking energy: -80.621 Base-Backbone interact. energy: 3.109 local terms energy: -84.275348 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -16.236 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: 4 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -259.382832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.382832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.843773 (E_RNA) where: Base-Base interactions energy: -184.405 where: short stacking energy: -71.032 Base-Backbone interact. energy: 0.390 local terms energy: -75.828456 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -14.491 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -286.966523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.966523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.111255 (E_RNA) where: Base-Base interactions energy: -211.055 where: short stacking energy: -79.562 Base-Backbone interact. energy: 0.770 local terms energy: -76.827120 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -338.691601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.691601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.696920 (E_RNA) where: Base-Base interactions energy: -246.572 where: short stacking energy: -95.793 Base-Backbone interact. energy: -0.483 local terms energy: -91.641490 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -22.170 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: 6 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -331.394694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.394694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.468089 (E_RNA) where: Base-Base interactions energy: -234.405 where: short stacking energy: -95.019 Base-Backbone interact. energy: -0.972 local terms energy: -96.091349 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -320.221219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.221219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.342524 (E_RNA) where: Base-Base interactions energy: -229.033 where: short stacking energy: -85.926 Base-Backbone interact. energy: -1.113 local terms energy: -90.196119 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -21.326 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: 2 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -305.147966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.147966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.422430 (E_RNA) where: Base-Base interactions energy: -209.603 where: short stacking energy: -85.706 Base-Backbone interact. energy: -1.110 local terms energy: -94.709558 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -23.762 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: 351 Temperature: 1.157143 Total energy: -305.460343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.460343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.703289 (E_RNA) where: Base-Base interactions energy: -221.437 where: short stacking energy: -85.408 Base-Backbone interact. energy: -1.362 local terms energy: -82.904524 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -21.725 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: 3 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -289.448439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.448439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.488798 (E_RNA) where: Base-Base interactions energy: -207.691 where: short stacking energy: -83.171 Base-Backbone interact. energy: -1.050 local terms energy: -80.747722 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -18.407 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: 4 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -277.585338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.585338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.794661 (E_RNA) where: Base-Base interactions energy: -202.970 where: short stacking energy: -89.231 Base-Backbone interact. energy: -0.146 local terms energy: -74.678886 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -24.195 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: 351 Temperature: 1.350000 Total energy: -283.090425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.090425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.527643 (E_RNA) where: Base-Base interactions energy: -216.997 where: short stacking energy: -80.794 Base-Backbone interact. energy: -0.705 local terms energy: -65.825706 where: bonds (distance) C4'-P energy: -9.409 bonds (distance) P-C4' energy: -6.358 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -18.295 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -342.436424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.436424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.471844 (E_RNA) where: Base-Base interactions energy: -251.585 where: short stacking energy: -100.857 Base-Backbone interact. energy: -1.084 local terms energy: -89.802708 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -21.382 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: 6 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -331.706695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.706695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.824916 (E_RNA) where: Base-Base interactions energy: -241.566 where: short stacking energy: -95.959 Base-Backbone interact. energy: -0.424 local terms energy: -89.835164 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -323.585518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.585518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.696825 (E_RNA) where: Base-Base interactions energy: -224.680 where: short stacking energy: -81.295 Base-Backbone interact. energy: -2.710 local terms energy: -96.306556 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -24.446 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: 2 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -308.717886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.717886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.861950 (E_RNA) where: Base-Base interactions energy: -216.578 where: short stacking energy: -88.277 Base-Backbone interact. energy: -0.245 local terms energy: -92.038691 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -279.561286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.561286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.736561 (E_RNA) where: Base-Base interactions energy: -199.470 where: short stacking energy: -76.830 Base-Backbone interact. energy: -0.697 local terms energy: -79.569560 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -18.482 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: 7 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -295.189008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.189008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.244502 (E_RNA) where: Base-Base interactions energy: -211.913 where: short stacking energy: -77.212 Base-Backbone interact. energy: -0.148 local terms energy: -83.184070 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -20.377 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: 1 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -287.472574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.472574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.647392 (E_RNA) where: Base-Base interactions energy: -208.120 where: short stacking energy: -81.115 Base-Backbone interact. energy: -0.433 local terms energy: -79.094680 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -17.889 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: 352 Temperature: 1.350000 Total energy: -270.582731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.582731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.713659 (E_RNA) where: Base-Base interactions energy: -192.364 where: short stacking energy: -75.479 Base-Backbone interact. energy: -0.390 local terms energy: -77.960055 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -334.092628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.092628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.221482 (E_RNA) where: Base-Base interactions energy: -239.700 where: short stacking energy: -96.949 Base-Backbone interact. energy: -0.239 local terms energy: -94.282232 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -22.283 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: 6 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -322.078475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.078475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.083927 (E_RNA) where: Base-Base interactions energy: -233.735 where: short stacking energy: -90.499 Base-Backbone interact. energy: -0.434 local terms energy: -87.914898 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -22.617 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: 5 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -318.026648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.026648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.174852 (E_RNA) where: Base-Base interactions energy: -229.375 where: short stacking energy: -86.754 Base-Backbone interact. energy: -0.592 local terms energy: -88.208086 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -24.384 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: 3 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -298.511474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.511474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.789536 (E_RNA) where: Base-Base interactions energy: -210.668 where: short stacking energy: -75.988 Base-Backbone interact. energy: -0.452 local terms energy: -87.669436 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -275.821685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.821685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.904878 (E_RNA) where: Base-Base interactions energy: -190.194 where: short stacking energy: -70.972 Base-Backbone interact. energy: -0.359 local terms energy: -85.351484 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -298.416334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.416334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.622443 (E_RNA) where: Base-Base interactions energy: -211.108 where: short stacking energy: -90.849 Base-Backbone interact. energy: -0.324 local terms energy: -87.190661 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -292.063379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.063379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.384448 (E_RNA) where: Base-Base interactions energy: -213.294 where: short stacking energy: -86.781 Base-Backbone interact. energy: 0.249 local terms energy: -79.339490 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -272.131168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.131168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.534394 (E_RNA) where: Base-Base interactions energy: -192.477 where: short stacking energy: -71.597 Base-Backbone interact. energy: -0.166 local terms energy: -79.891973 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -19.614 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: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -326.280075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.280075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.515860 (E_RNA) where: Base-Base interactions energy: -236.819 where: short stacking energy: -96.727 Base-Backbone interact. energy: -0.395 local terms energy: -89.302068 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -332.505802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.505802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.517273 (E_RNA) where: Base-Base interactions energy: -235.600 where: short stacking energy: -87.331 Base-Backbone interact. energy: -0.586 local terms energy: -96.330654 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -23.668 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: 5 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -321.138435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.138435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.171195 (E_RNA) where: Base-Base interactions energy: -228.592 where: short stacking energy: -91.653 Base-Backbone interact. energy: -0.839 local terms energy: -91.740467 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -291.510118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.510118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.607970 (E_RNA) where: Base-Base interactions energy: -205.809 where: short stacking energy: -79.449 Base-Backbone interact. energy: -1.023 local terms energy: -84.775121 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -8.115 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -17.766 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: 1 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -281.568822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.568822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.837284 (E_RNA) where: Base-Base interactions energy: -204.781 where: short stacking energy: -76.858 Base-Backbone interact. energy: -0.229 local terms energy: -76.827601 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -16.729 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: 2 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -284.019250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.019250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.109925 (E_RNA) where: Base-Base interactions energy: -214.008 where: short stacking energy: -84.395 Base-Backbone interact. energy: 3.181 local terms energy: -73.282950 where: bonds (distance) C4'-P energy: -9.580 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -22.870 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: 4 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -268.073363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.073363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.352869 (E_RNA) where: Base-Base interactions energy: -193.372 where: short stacking energy: -70.764 Base-Backbone interact. energy: -0.477 local terms energy: -74.503858 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -10.552 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -277.877939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.877939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.968551 (E_RNA) where: Base-Base interactions energy: -196.099 where: short stacking energy: -76.998 Base-Backbone interact. energy: -1.056 local terms energy: -80.814400 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -21.676 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: 355 Temperature: 0.900000 Total energy: -330.897297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.897297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.954117 (E_RNA) where: Base-Base interactions energy: -236.897 where: short stacking energy: -94.259 Base-Backbone interact. energy: -1.015 local terms energy: -93.042785 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -22.295 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: 6 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -323.053783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.053783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.179447 (E_RNA) where: Base-Base interactions energy: -233.639 where: short stacking energy: -87.973 Base-Backbone interact. energy: -1.563 local terms energy: -87.977730 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -16.652 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: 355 Temperature: 1.028571 Total energy: -318.163143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.163143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.291543 (E_RNA) where: Base-Base interactions energy: -227.340 where: short stacking energy: -93.710 Base-Backbone interact. energy: -0.673 local terms energy: -90.278484 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -317.743221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.743221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.770386 (E_RNA) where: Base-Base interactions energy: -220.480 where: short stacking energy: -90.010 Base-Backbone interact. energy: -0.719 local terms energy: -96.571599 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -23.560 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: 3 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -270.094728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.094728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.096563 (E_RNA) where: Base-Base interactions energy: -197.973 where: short stacking energy: -68.251 Base-Backbone interact. energy: -0.433 local terms energy: -71.691271 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -15.763 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -289.195112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.195112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.195112 (E_RNA) where: Base-Base interactions energy: -204.863 where: short stacking energy: -76.562 Base-Backbone interact. energy: -1.032 local terms energy: -83.299769 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -266.216680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.216680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.273874 (E_RNA) where: Base-Base interactions energy: -189.438 where: short stacking energy: -70.937 Base-Backbone interact. energy: -0.212 local terms energy: -76.624597 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -13.753 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: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -262.305602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.305602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.539242 (E_RNA) where: Base-Base interactions energy: -182.304 where: short stacking energy: -64.880 Base-Backbone interact. energy: -0.531 local terms energy: -79.703946 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -15.085 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: 356 Temperature: 0.900000 Total energy: -334.903598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.903598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.975406 (E_RNA) where: Base-Base interactions energy: -237.498 where: short stacking energy: -97.125 Base-Backbone interact. energy: -1.135 local terms energy: -96.342499 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -24.051 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: 8 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -333.770442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.770442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.877129 (E_RNA) where: Base-Base interactions energy: -239.967 where: short stacking energy: -103.772 Base-Backbone interact. energy: 0.183 local terms energy: -94.093283 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -324.125402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.125402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.419892 (E_RNA) where: Base-Base interactions energy: -229.721 where: short stacking energy: -88.437 Base-Backbone interact. energy: -1.084 local terms energy: -93.614870 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -315.328813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.328813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.604301 (E_RNA) where: Base-Base interactions energy: -221.983 where: short stacking energy: -85.117 Base-Backbone interact. energy: -0.581 local terms energy: -93.040131 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -21.669 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: 2 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -299.643824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.643824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.780090 (E_RNA) where: Base-Base interactions energy: -219.976 where: short stacking energy: -83.876 Base-Backbone interact. energy: -0.520 local terms energy: -79.283840 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -18.235 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: 3 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -281.682721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.682721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.732174 (E_RNA) where: Base-Base interactions energy: -203.745 where: short stacking energy: -78.616 Base-Backbone interact. energy: -0.623 local terms energy: -77.364062 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -16.935 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -282.612234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.612234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.799026 (E_RNA) where: Base-Base interactions energy: -202.731 where: short stacking energy: -78.064 Base-Backbone interact. energy: -0.609 local terms energy: -79.459309 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -255.957042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.957042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.071270 (E_RNA) where: Base-Base interactions energy: -190.374 where: short stacking energy: -61.982 Base-Backbone interact. energy: 0.018 local terms energy: -65.715380 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -3.724 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -335.227524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.227524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.407958 (E_RNA) where: Base-Base interactions energy: -240.356 where: short stacking energy: -106.357 Base-Backbone interact. energy: 0.247 local terms energy: -95.299111 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -328.847947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.847947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.984597 (E_RNA) where: Base-Base interactions energy: -243.843 where: short stacking energy: -93.031 Base-Backbone interact. energy: -0.579 local terms energy: -84.562855 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -317.480702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.480702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.618682 (E_RNA) where: Base-Base interactions energy: -220.484 where: short stacking energy: -80.369 Base-Backbone interact. energy: -0.154 local terms energy: -96.981435 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -307.686166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.686166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.036188 (E_RNA) where: Base-Base interactions energy: -218.596 where: short stacking energy: -81.648 Base-Backbone interact. energy: -0.389 local terms energy: -89.051978 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -279.728404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.728404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.996240 (E_RNA) where: Base-Base interactions energy: -204.234 where: short stacking energy: -66.318 Base-Backbone interact. energy: -1.250 local terms energy: -74.512894 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -15.202 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: 3 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -282.410305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.410305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.418735 (E_RNA) where: Base-Base interactions energy: -197.237 where: short stacking energy: -74.750 Base-Backbone interact. energy: -1.206 local terms energy: -83.976105 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -19.531 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: 7 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -267.076154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.076154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.103633 (E_RNA) where: Base-Base interactions energy: -191.676 where: short stacking energy: -76.990 Base-Backbone interact. energy: -0.640 local terms energy: -74.787509 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -250.542709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.542709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.833820 (E_RNA) where: Base-Base interactions energy: -172.319 where: short stacking energy: -68.316 Base-Backbone interact. energy: -0.571 local terms energy: -77.943286 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -7.438 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: 358 Temperature: 0.900000 Total energy: -341.471697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.471697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.560448 (E_RNA) where: Base-Base interactions energy: -250.987 where: short stacking energy: -93.380 Base-Backbone interact. energy: -0.234 local terms energy: -90.339235 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -19.707 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: 6 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -339.642423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.642423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.779556 (E_RNA) where: Base-Base interactions energy: -243.320 where: short stacking energy: -92.294 Base-Backbone interact. energy: -0.385 local terms energy: -96.074777 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -317.223937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.223937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.246578 (E_RNA) where: Base-Base interactions energy: -225.993 where: short stacking energy: -83.697 Base-Backbone interact. energy: -0.383 local terms energy: -90.869858 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -24.783 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: 358 Temperature: 1.092857 Total energy: -314.800050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.800050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.830301 (E_RNA) where: Base-Base interactions energy: -226.609 where: short stacking energy: -82.348 Base-Backbone interact. energy: -1.541 local terms energy: -86.680058 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -305.329588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.329588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.360314 (E_RNA) where: Base-Base interactions energy: -217.078 where: short stacking energy: -81.610 Base-Backbone interact. energy: -0.345 local terms energy: -87.936780 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -22.331 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: 2 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -290.907113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.907113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.935954 (E_RNA) where: Base-Base interactions energy: -215.541 where: short stacking energy: -75.560 Base-Backbone interact. energy: -0.294 local terms energy: -75.100526 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -15.649 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: 358 Temperature: 1.285714 Total energy: -260.444818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.444818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.111309 (E_RNA) where: Base-Base interactions energy: -179.119 where: short stacking energy: -66.080 Base-Backbone interact. energy: -0.415 local terms energy: -81.578090 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -12.699 Dist. restrs. and SS energy: 0.666 (S_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: 358 Temperature: 1.350000 Total energy: -264.681203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.681203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.790727 (E_RNA) where: Base-Base interactions energy: -188.745 where: short stacking energy: -64.628 Base-Backbone interact. energy: -0.659 local terms energy: -75.386415 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -343.963126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.963126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.023095 (E_RNA) where: Base-Base interactions energy: -250.316 where: short stacking energy: -98.862 Base-Backbone interact. energy: 0.016 local terms energy: -93.723742 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -23.945 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: 359 Temperature: 0.964286 Total energy: -329.767911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.767911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.871218 (E_RNA) where: Base-Base interactions energy: -235.100 where: short stacking energy: -94.746 Base-Backbone interact. energy: -1.009 local terms energy: -93.762244 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -21.768 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: 6 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -325.276300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.276300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.359323 (E_RNA) where: Base-Base interactions energy: -230.468 where: short stacking energy: -79.448 Base-Backbone interact. energy: -0.366 local terms energy: -94.525846 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -25.088 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: 1 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -302.939147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.939147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.112744 (E_RNA) where: Base-Base interactions energy: -211.711 where: short stacking energy: -80.191 Base-Backbone interact. energy: -0.804 local terms energy: -90.596863 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -292.480973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.480973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.926286 (E_RNA) where: Base-Base interactions energy: -209.727 where: short stacking energy: -77.475 Base-Backbone interact. energy: -0.528 local terms energy: -82.672178 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -19.639 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: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -271.448784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.448784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.882466 (E_RNA) where: Base-Base interactions energy: -202.536 where: short stacking energy: -76.378 Base-Backbone interact. energy: -0.561 local terms energy: -68.785315 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -13.177 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: 359 Temperature: 1.285714 Total energy: -263.539246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.539246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.649012 (E_RNA) where: Base-Base interactions energy: -202.112 where: short stacking energy: -75.908 Base-Backbone interact. energy: -0.455 local terms energy: -61.082001 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -7.293 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -267.074832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.074832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.410654 (E_RNA) where: Base-Base interactions energy: -185.636 where: short stacking energy: -62.719 Base-Backbone interact. energy: -0.430 local terms energy: -81.344836 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -15.931 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: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -341.695958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.695958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.761953 (E_RNA) where: Base-Base interactions energy: -249.736 where: short stacking energy: -101.829 Base-Backbone interact. energy: -0.579 local terms energy: -91.447601 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -23.216 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: 5 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -328.628624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.628624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.628624 (E_RNA) where: Base-Base interactions energy: -233.418 where: short stacking energy: -91.080 Base-Backbone interact. energy: -0.749 local terms energy: -94.461657 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -317.079895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.079895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.159695 (E_RNA) where: Base-Base interactions energy: -227.335 where: short stacking energy: -91.862 Base-Backbone interact. energy: 0.186 local terms energy: -90.010696 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -282.867408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.867408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.107708 (E_RNA) where: Base-Base interactions energy: -203.071 where: short stacking energy: -75.695 Base-Backbone interact. energy: -0.202 local terms energy: -79.835162 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -13.674 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: 4 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -265.955909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.955909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.979155 (E_RNA) where: Base-Base interactions energy: -193.151 where: short stacking energy: -68.094 Base-Backbone interact. energy: -0.047 local terms energy: -72.781261 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -14.748 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: 3 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -299.695506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.695506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.829229 (E_RNA) where: Base-Base interactions energy: -220.196 where: short stacking energy: -77.344 Base-Backbone interact. energy: -0.356 local terms energy: -79.277927 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -272.823008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.823008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.027425 (E_RNA) where: Base-Base interactions energy: -198.730 where: short stacking energy: -64.737 Base-Backbone interact. energy: -0.307 local terms energy: -73.990935 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -11.981 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: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -262.490190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.490190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.771152 (E_RNA) where: Base-Base interactions energy: -190.424 where: short stacking energy: -74.265 Base-Backbone interact. energy: -0.268 local terms energy: -72.078977 where: bonds (distance) C4'-P energy: -6.057 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -22.237 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: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -343.613841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.613841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.625268 (E_RNA) where: Base-Base interactions energy: -245.153 where: short stacking energy: -101.346 Base-Backbone interact. energy: -1.107 local terms energy: -97.365253 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -23.896 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: 5 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -325.148896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.148896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.339538 (E_RNA) where: Base-Base interactions energy: -226.118 where: short stacking energy: -91.003 Base-Backbone interact. energy: -1.266 local terms energy: -97.955668 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -24.511 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: 6 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -323.348163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.348163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.411709 (E_RNA) where: Base-Base interactions energy: -232.717 where: short stacking energy: -95.146 Base-Backbone interact. energy: -0.269 local terms energy: -90.425547 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -21.355 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: 1 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -281.262626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.262626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.592447 (E_RNA) where: Base-Base interactions energy: -208.694 where: short stacking energy: -82.135 Base-Backbone interact. energy: -0.583 local terms energy: -72.315578 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -273.832631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.832631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.956279 (E_RNA) where: Base-Base interactions energy: -199.550 where: short stacking energy: -73.066 Base-Backbone interact. energy: 1.245 local terms energy: -75.651283 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -12.057 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: 3 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -281.127482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.127482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.241510 (E_RNA) where: Base-Base interactions energy: -205.910 where: short stacking energy: -79.570 Base-Backbone interact. energy: -0.836 local terms energy: -74.495269 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -268.963799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.963799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.111975 (E_RNA) where: Base-Base interactions energy: -189.565 where: short stacking energy: -66.619 Base-Backbone interact. energy: -0.617 local terms energy: -78.930278 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -15.710 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -270.511520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.511520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.646305 (E_RNA) where: Base-Base interactions energy: -209.062 where: short stacking energy: -81.491 Base-Backbone interact. energy: -0.140 local terms energy: -61.443883 where: bonds (distance) C4'-P energy: -8.327 bonds (distance) P-C4' energy: -5.025 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -324.338099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.338099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.338099 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -98.272 Base-Backbone interact. energy: 0.073 local terms energy: -91.065364 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -328.813652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.813652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.961670 (E_RNA) where: Base-Base interactions energy: -243.249 where: short stacking energy: -102.878 Base-Backbone interact. energy: -0.666 local terms energy: -85.046193 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -309.354016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.354016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.468531 (E_RNA) where: Base-Base interactions energy: -224.680 where: short stacking energy: -85.319 Base-Backbone interact. energy: -0.498 local terms energy: -84.291033 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -18.348 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: 1 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -283.881954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.881954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.114298 (E_RNA) where: Base-Base interactions energy: -202.645 where: short stacking energy: -82.575 Base-Backbone interact. energy: -0.434 local terms energy: -81.035636 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -15.122 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: 3 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -291.398914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.398914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.524686 (E_RNA) where: Base-Base interactions energy: -215.718 where: short stacking energy: -78.470 Base-Backbone interact. energy: 0.048 local terms energy: -75.854502 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -264.837424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.837424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.013228 (E_RNA) where: Base-Base interactions energy: -188.206 where: short stacking energy: -71.245 Base-Backbone interact. energy: 0.376 local terms energy: -77.183800 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -271.203567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.203567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.280512 (E_RNA) where: Base-Base interactions energy: -192.059 where: short stacking energy: -67.611 Base-Backbone interact. energy: -0.238 local terms energy: -78.983654 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -16.237 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: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -268.424972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.424972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.507582 (E_RNA) where: Base-Base interactions energy: -191.274 where: short stacking energy: -64.906 Base-Backbone interact. energy: 0.120 local terms energy: -77.353306 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -12.617 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -321.733600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.733600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.833406 (E_RNA) where: Base-Base interactions energy: -231.576 where: short stacking energy: -90.618 Base-Backbone interact. energy: -0.415 local terms energy: -89.842548 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -23.152 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: 8 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -326.444428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.444428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.468517 (E_RNA) where: Base-Base interactions energy: -243.091 where: short stacking energy: -101.049 Base-Backbone interact. energy: -0.242 local terms energy: -83.135689 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -22.368 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: 363 Temperature: 1.028571 Total energy: -304.186741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.186741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.295226 (E_RNA) where: Base-Base interactions energy: -220.114 where: short stacking energy: -83.806 Base-Backbone interact. energy: -0.372 local terms energy: -83.809633 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -18.372 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: 363 Temperature: 1.092857 Total energy: -290.110420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.110420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.514225 (E_RNA) where: Base-Base interactions energy: -203.459 where: short stacking energy: -80.052 Base-Backbone interact. energy: -0.630 local terms energy: -86.425406 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -293.435051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.435051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.744123 (E_RNA) where: Base-Base interactions energy: -211.338 where: short stacking energy: -83.038 Base-Backbone interact. energy: -0.274 local terms energy: -82.132373 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -283.468793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.468793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526026 (E_RNA) where: Base-Base interactions energy: -200.096 where: short stacking energy: -71.264 Base-Backbone interact. energy: -0.377 local terms energy: -83.052744 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -252.838541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.838541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.939586 (E_RNA) where: Base-Base interactions energy: -183.430 where: short stacking energy: -65.581 Base-Backbone interact. energy: -0.607 local terms energy: -68.903167 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -16.159 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: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -269.199662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.199662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.451223 (E_RNA) where: Base-Base interactions energy: -186.407 where: short stacking energy: -69.210 Base-Backbone interact. energy: 1.746 local terms energy: -84.790581 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -13.899 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -338.511971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.511971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.588639 (E_RNA) where: Base-Base interactions energy: -242.427 where: short stacking energy: -99.117 Base-Backbone interact. energy: -0.285 local terms energy: -95.876388 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -22.107 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: 5 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -332.602372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.602372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.720128 (E_RNA) where: Base-Base interactions energy: -238.934 where: short stacking energy: -90.025 Base-Backbone interact. energy: 0.075 local terms energy: -93.861172 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -299.875791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.875791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.990620 (E_RNA) where: Base-Base interactions energy: -202.298 where: short stacking energy: -74.541 Base-Backbone interact. energy: -1.725 local terms energy: -95.967336 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -24.851 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: 6 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -303.099764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.099764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.247783 (E_RNA) where: Base-Base interactions energy: -217.775 where: short stacking energy: -90.003 Base-Backbone interact. energy: -0.604 local terms energy: -84.868608 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -18.933 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: 2 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -304.132840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.132840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.186050 (E_RNA) where: Base-Base interactions energy: -222.949 where: short stacking energy: -87.753 Base-Backbone interact. energy: -0.162 local terms energy: -81.075854 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -19.440 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: 1 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -281.045583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.045583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.100324 (E_RNA) where: Base-Base interactions energy: -191.147 where: short stacking energy: -68.462 Base-Backbone interact. energy: -0.408 local terms energy: -89.545285 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -273.921723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.921723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.010948 (E_RNA) where: Base-Base interactions energy: -200.707 where: short stacking energy: -71.157 Base-Backbone interact. energy: -0.155 local terms energy: -73.148734 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -10.153 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -16.977 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: 364 Temperature: 1.350000 Total energy: -269.718647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.718647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.091496 (E_RNA) where: Base-Base interactions energy: -202.424 where: short stacking energy: -73.868 Base-Backbone interact. energy: -0.399 local terms energy: -67.269034 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -341.222663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.222663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.446956 (E_RNA) where: Base-Base interactions energy: -251.379 where: short stacking energy: -100.623 Base-Backbone interact. energy: -0.723 local terms energy: -89.344781 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -318.464672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.464672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.501114 (E_RNA) where: Base-Base interactions energy: -223.134 where: short stacking energy: -89.337 Base-Backbone interact. energy: -0.318 local terms energy: -95.049276 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -24.944 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: 5 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -320.947255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.947255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.288942 (E_RNA) where: Base-Base interactions energy: -228.294 where: short stacking energy: -82.595 Base-Backbone interact. energy: -0.449 local terms energy: -92.546693 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -24.952 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: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -314.469443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.469443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.549205 (E_RNA) where: Base-Base interactions energy: -221.483 where: short stacking energy: -87.626 Base-Backbone interact. energy: -1.252 local terms energy: -91.814700 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -304.167284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.167284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.320800 (E_RNA) where: Base-Base interactions energy: -216.932 where: short stacking energy: -90.201 Base-Backbone interact. energy: 1.034 local terms energy: -88.423051 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -23.109 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: 365 Temperature: 1.221429 Total energy: -293.283283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.283283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.489891 (E_RNA) where: Base-Base interactions energy: -209.605 where: short stacking energy: -85.225 Base-Backbone interact. energy: -0.515 local terms energy: -83.369841 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -278.401015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.401015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.496090 (E_RNA) where: Base-Base interactions energy: -202.572 where: short stacking energy: -80.969 Base-Backbone interact. energy: -1.185 local terms energy: -74.738780 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -14.940 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: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -275.361646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.361646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.661415 (E_RNA) where: Base-Base interactions energy: -192.256 where: short stacking energy: -71.251 Base-Backbone interact. energy: -0.590 local terms energy: -82.815348 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -342.734057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.734057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.921037 (E_RNA) where: Base-Base interactions energy: -244.601 where: short stacking energy: -94.308 Base-Backbone interact. energy: -0.396 local terms energy: -97.924158 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -327.654382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.654382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.847222 (E_RNA) where: Base-Base interactions energy: -236.654 where: short stacking energy: -96.902 Base-Backbone interact. energy: -0.881 local terms energy: -90.312733 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -22.308 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: 366 Temperature: 1.028571 Total energy: -315.752727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.752727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.294897 (E_RNA) where: Base-Base interactions energy: -215.878 where: short stacking energy: -89.400 Base-Backbone interact. energy: -1.031 local terms energy: -99.386505 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -303.612394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.612394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.749306 (E_RNA) where: Base-Base interactions energy: -209.988 where: short stacking energy: -85.875 Base-Backbone interact. energy: -0.116 local terms energy: -93.645328 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -297.148088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.148088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.311065 (E_RNA) where: Base-Base interactions energy: -213.905 where: short stacking energy: -80.583 Base-Backbone interact. energy: -1.242 local terms energy: -82.164067 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -6.987 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -23.708 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: 7 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -281.430564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.430564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.533799 (E_RNA) where: Base-Base interactions energy: -210.469 where: short stacking energy: -80.606 Base-Backbone interact. energy: -1.134 local terms energy: -69.931565 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -12.245 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -17.050 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: 4 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -271.630187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.630187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.649788 (E_RNA) where: Base-Base interactions energy: -201.570 where: short stacking energy: -77.269 Base-Backbone interact. energy: -1.342 local terms energy: -68.737526 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -3.828 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -258.531684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.531684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.682820 (E_RNA) where: Base-Base interactions energy: -174.184 where: short stacking energy: -64.664 Base-Backbone interact. energy: 0.120 local terms energy: -84.618912 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -14.838 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: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -345.384924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.384924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.395998 (E_RNA) where: Base-Base interactions energy: -247.964 where: short stacking energy: -97.605 Base-Backbone interact. energy: -1.031 local terms energy: -96.401413 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -20.975 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: 3 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -311.677080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.677080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.821444 (E_RNA) where: Base-Base interactions energy: -222.700 where: short stacking energy: -86.347 Base-Backbone interact. energy: -0.438 local terms energy: -88.683708 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -310.207888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.207888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.305874 (E_RNA) where: Base-Base interactions energy: -221.842 where: short stacking energy: -85.753 Base-Backbone interact. energy: -0.835 local terms energy: -87.628631 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -25.535 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: 2 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -330.622132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.622132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.838802 (E_RNA) where: Base-Base interactions energy: -238.046 where: short stacking energy: -99.681 Base-Backbone interact. energy: -0.381 local terms energy: -92.411543 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -304.399514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.399514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.481414 (E_RNA) where: Base-Base interactions energy: -219.129 where: short stacking energy: -85.284 Base-Backbone interact. energy: 2.480 local terms energy: -87.832381 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -19.523 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: 7 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -281.304781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.304781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.107737 (E_RNA) where: Base-Base interactions energy: -192.816 where: short stacking energy: -71.327 Base-Backbone interact. energy: -0.091 local terms energy: -89.200962 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -261.231371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.231371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.643552 (E_RNA) where: Base-Base interactions energy: -190.460 where: short stacking energy: -68.835 Base-Backbone interact. energy: -1.223 local terms energy: -69.960570 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -271.793337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.793337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.885702 (E_RNA) where: Base-Base interactions energy: -194.173 where: short stacking energy: -77.556 Base-Backbone interact. energy: -0.553 local terms energy: -77.160099 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -340.381080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.381080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.479894 (E_RNA) where: Base-Base interactions energy: -244.726 where: short stacking energy: -98.632 Base-Backbone interact. energy: -0.379 local terms energy: -95.375110 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -305.529834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.529834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.858713 (E_RNA) where: Base-Base interactions energy: -213.656 where: short stacking energy: -83.738 Base-Backbone interact. energy: 1.639 local terms energy: -93.841859 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -323.033019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.033019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.077865 (E_RNA) where: Base-Base interactions energy: -230.902 where: short stacking energy: -95.291 Base-Backbone interact. energy: -0.187 local terms energy: -91.988973 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -23.276 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: 5 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -309.722961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.722961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.814124 (E_RNA) where: Base-Base interactions energy: -222.843 where: short stacking energy: -81.083 Base-Backbone interact. energy: -0.551 local terms energy: -86.420355 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -22.995 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: 6 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -307.235810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.235810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.251062 (E_RNA) where: Base-Base interactions energy: -217.279 where: short stacking energy: -85.368 Base-Backbone interact. energy: -0.797 local terms energy: -89.175244 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -17.683 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: 7 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -272.194513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.194513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.604808 (E_RNA) where: Base-Base interactions energy: -194.828 where: short stacking energy: -71.014 Base-Backbone interact. energy: 0.535 local terms energy: -78.312413 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -285.147819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.147819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.152424 (E_RNA) where: Base-Base interactions energy: -205.107 where: short stacking energy: -72.571 Base-Backbone interact. energy: -0.557 local terms energy: -79.488250 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -13.970 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: 368 Temperature: 1.350000 Total energy: -276.606729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.606729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.762639 (E_RNA) where: Base-Base interactions energy: -201.303 where: short stacking energy: -76.959 Base-Backbone interact. energy: -1.050 local terms energy: -74.409791 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -339.617696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.617696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.702776 (E_RNA) where: Base-Base interactions energy: -249.198 where: short stacking energy: -96.431 Base-Backbone interact. energy: -0.567 local terms energy: -89.937341 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -20.720 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: 2 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -331.800717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.800717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.811737 (E_RNA) where: Base-Base interactions energy: -232.951 where: short stacking energy: -91.319 Base-Backbone interact. energy: -0.518 local terms energy: -98.342303 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -296.238000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.238000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.389430 (E_RNA) where: Base-Base interactions energy: -208.823 where: short stacking energy: -84.210 Base-Backbone interact. energy: -0.237 local terms energy: -87.329452 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -321.175170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.175170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.302436 (E_RNA) where: Base-Base interactions energy: -227.594 where: short stacking energy: -91.201 Base-Backbone interact. energy: -0.463 local terms energy: -93.245072 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -25.288 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: 369 Temperature: 1.157143 Total energy: -297.659630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.659630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.839805 (E_RNA) where: Base-Base interactions energy: -215.464 where: short stacking energy: -83.302 Base-Backbone interact. energy: 1.554 local terms energy: -83.930117 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -19.254 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: 1 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -280.979505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.979505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.994591 (E_RNA) where: Base-Base interactions energy: -191.435 where: short stacking energy: -73.615 Base-Backbone interact. energy: 0.164 local terms energy: -89.723544 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -276.082772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.082772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.532972 (E_RNA) where: Base-Base interactions energy: -205.624 where: short stacking energy: -79.704 Base-Backbone interact. energy: 0.227 local terms energy: -71.135890 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -263.116378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.116378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.441217 (E_RNA) where: Base-Base interactions energy: -185.051 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.472 local terms energy: -77.918484 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -335.526067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.526067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.608829 (E_RNA) where: Base-Base interactions energy: -246.842 where: short stacking energy: -101.251 Base-Backbone interact. energy: 3.037 local terms energy: -91.803352 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -326.815930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.815930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.903800 (E_RNA) where: Base-Base interactions energy: -238.104 where: short stacking energy: -99.802 Base-Backbone interact. energy: 0.219 local terms energy: -89.018767 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -20.962 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: 370 Temperature: 1.028571 Total energy: -319.296145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.296145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.411177 (E_RNA) where: Base-Base interactions energy: -228.254 where: short stacking energy: -86.693 Base-Backbone interact. energy: -0.564 local terms energy: -90.593700 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -297.915684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.915684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.241010 (E_RNA) where: Base-Base interactions energy: -214.951 where: short stacking energy: -80.084 Base-Backbone interact. energy: -0.412 local terms energy: -82.877869 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -17.868 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: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -316.708795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.708795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.869792 (E_RNA) where: Base-Base interactions energy: -220.748 where: short stacking energy: -88.568 Base-Backbone interact. energy: 1.332 local terms energy: -97.453394 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -25.522 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: 1 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -269.365658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.365658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.602002 (E_RNA) where: Base-Base interactions energy: -197.093 where: short stacking energy: -71.053 Base-Backbone interact. energy: -0.775 local terms energy: -71.734045 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -13.208 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: 7 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -272.503535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.503535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.609654 (E_RNA) where: Base-Base interactions energy: -199.856 where: short stacking energy: -72.451 Base-Backbone interact. energy: -0.865 local terms energy: -71.888119 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -262.120028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.120028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.856017 (E_RNA) where: Base-Base interactions energy: -187.545 where: short stacking energy: -77.310 Base-Backbone interact. energy: 5.750 local terms energy: -81.061091 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -343.562838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.562838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.747315 (E_RNA) where: Base-Base interactions energy: -254.030 where: short stacking energy: -106.933 Base-Backbone interact. energy: -0.447 local terms energy: -89.270249 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -328.277064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.277064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.292105 (E_RNA) where: Base-Base interactions energy: -236.387 where: short stacking energy: -92.416 Base-Backbone interact. energy: 0.837 local terms energy: -92.742276 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -318.817337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.817337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.936359 (E_RNA) where: Base-Base interactions energy: -236.148 where: short stacking energy: -98.606 Base-Backbone interact. energy: -0.228 local terms energy: -82.560826 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -22.037 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: 3 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -310.738268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.738268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.982710 (E_RNA) where: Base-Base interactions energy: -220.027 where: short stacking energy: -93.856 Base-Backbone interact. energy: -0.661 local terms energy: -90.294591 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -307.104234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.104234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.431811 (E_RNA) where: Base-Base interactions energy: -219.216 where: short stacking energy: -83.617 Base-Backbone interact. energy: -0.709 local terms energy: -87.506457 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -295.969704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.969704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.072177 (E_RNA) where: Base-Base interactions energy: -212.078 where: short stacking energy: -82.421 Base-Backbone interact. energy: -0.133 local terms energy: -83.861249 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -22.566 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: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -273.285180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.285180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.484675 (E_RNA) where: Base-Base interactions energy: -190.357 where: short stacking energy: -66.755 Base-Backbone interact. energy: -0.430 local terms energy: -82.697719 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -15.178 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: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -270.883798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.883798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.081506 (E_RNA) where: Base-Base interactions energy: -190.039 where: short stacking energy: -74.403 Base-Backbone interact. energy: -0.264 local terms energy: -80.778553 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -17.604 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -348.430782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.430782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.548697 (E_RNA) where: Base-Base interactions energy: -251.386 where: short stacking energy: -103.742 Base-Backbone interact. energy: -1.421 local terms energy: -95.741351 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -23.192 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: 372 Temperature: 0.964286 Total energy: -333.503083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.503083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.553806 (E_RNA) where: Base-Base interactions energy: -235.709 where: short stacking energy: -93.644 Base-Backbone interact. energy: -0.540 local terms energy: -97.304448 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -21.731 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: 2 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -321.592581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.592581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.682207 (E_RNA) where: Base-Base interactions energy: -234.557 where: short stacking energy: -99.381 Base-Backbone interact. energy: 0.849 local terms energy: -87.973890 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -23.300 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: 3 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -321.681248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.681248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.746809 (E_RNA) where: Base-Base interactions energy: -224.727 where: short stacking energy: -93.958 Base-Backbone interact. energy: -0.486 local terms energy: -96.534151 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -23.334 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: 372 Temperature: 1.157143 Total energy: -300.820204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.820204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.041111 (E_RNA) where: Base-Base interactions energy: -218.283 where: short stacking energy: -82.363 Base-Backbone interact. energy: -1.168 local terms energy: -81.589904 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -22.523 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: 6 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -294.262676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.262676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.455632 (E_RNA) where: Base-Base interactions energy: -209.644 where: short stacking energy: -82.040 Base-Backbone interact. energy: -1.465 local terms energy: -83.346672 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -22.811 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: 372 Temperature: 1.285714 Total energy: -281.975992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.975992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.052972 (E_RNA) where: Base-Base interactions energy: -205.768 where: short stacking energy: -69.412 Base-Backbone interact. energy: -0.174 local terms energy: -76.111398 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -263.731472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.731472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.925986 (E_RNA) where: Base-Base interactions energy: -197.925 where: short stacking energy: -73.195 Base-Backbone interact. energy: 1.001 local terms energy: -67.002042 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -342.259597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.259597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.268858 (E_RNA) where: Base-Base interactions energy: -239.849 where: short stacking energy: -98.647 Base-Backbone interact. energy: -0.763 local terms energy: -101.656450 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -23.640 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: 2 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -320.844380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.844380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.912107 (E_RNA) where: Base-Base interactions energy: -234.848 where: short stacking energy: -94.332 Base-Backbone interact. energy: -0.506 local terms energy: -85.558416 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -21.629 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: 5 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -321.978725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.978725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.049203 (E_RNA) where: Base-Base interactions energy: -238.122 where: short stacking energy: -88.469 Base-Backbone interact. energy: -0.199 local terms energy: -83.728565 where: bonds (distance) C4'-P energy: -10.631 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -20.235 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: 3 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -301.450171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.450171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.455207 (E_RNA) where: Base-Base interactions energy: -215.025 where: short stacking energy: -85.582 Base-Backbone interact. energy: -0.359 local terms energy: -86.070792 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -22.085 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: 373 Temperature: 1.157143 Total energy: -296.841252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.841252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.993296 (E_RNA) where: Base-Base interactions energy: -215.430 where: short stacking energy: -75.945 Base-Backbone interact. energy: -0.131 local terms energy: -81.432185 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -10.024 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -19.343 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: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -308.304196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.304196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.405422 (E_RNA) where: Base-Base interactions energy: -213.130 where: short stacking energy: -81.974 Base-Backbone interact. energy: -0.493 local terms energy: -94.782391 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -295.174427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.174427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.248547 (E_RNA) where: Base-Base interactions energy: -205.041 where: short stacking energy: -78.977 Base-Backbone interact. energy: 0.612 local terms energy: -90.819331 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -22.676 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: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -261.399415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.399415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.507486 (E_RNA) where: Base-Base interactions energy: -191.417 where: short stacking energy: -69.910 Base-Backbone interact. energy: 0.081 local terms energy: -70.170929 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -11.182 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -346.092786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.092786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.171759 (E_RNA) where: Base-Base interactions energy: -252.299 where: short stacking energy: -96.738 Base-Backbone interact. energy: -0.401 local terms energy: -93.472005 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -23.042 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: 2 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -312.688827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.688827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.725449 (E_RNA) where: Base-Base interactions energy: -228.230 where: short stacking energy: -85.362 Base-Backbone interact. energy: -0.674 local terms energy: -83.821570 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -20.505 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: 5 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -328.525814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.525814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.588262 (E_RNA) where: Base-Base interactions energy: -232.477 where: short stacking energy: -85.573 Base-Backbone interact. energy: -1.249 local terms energy: -94.861982 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -18.585 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: 3 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -314.631336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.631336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.740085 (E_RNA) where: Base-Base interactions energy: -224.901 where: short stacking energy: -84.980 Base-Backbone interact. energy: 1.454 local terms energy: -91.293162 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -296.796892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.796892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.818440 (E_RNA) where: Base-Base interactions energy: -213.744 where: short stacking energy: -69.324 Base-Backbone interact. energy: -0.720 local terms energy: -82.354043 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -16.309 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: 4 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -293.600428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.600428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.759060 (E_RNA) where: Base-Base interactions energy: -209.754 where: short stacking energy: -77.381 Base-Backbone interact. energy: 0.303 local terms energy: -84.307859 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -304.231865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.231865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.278023 (E_RNA) where: Base-Base interactions energy: -219.848 where: short stacking energy: -87.804 Base-Backbone interact. energy: -1.149 local terms energy: -83.281132 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -265.749736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.749736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.929548 (E_RNA) where: Base-Base interactions energy: -194.276 where: short stacking energy: -70.913 Base-Backbone interact. energy: -0.904 local terms energy: -70.749521 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -11.939 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: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -339.898438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.898438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.002768 (E_RNA) where: Base-Base interactions energy: -242.526 where: short stacking energy: -96.590 Base-Backbone interact. energy: -0.722 local terms energy: -96.755126 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -23.743 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: 5 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -338.618597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.618597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.822030 (E_RNA) where: Base-Base interactions energy: -240.629 where: short stacking energy: -96.599 Base-Backbone interact. energy: 0.952 local terms energy: -99.144135 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -309.087185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.087185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.116459 (E_RNA) where: Base-Base interactions energy: -225.342 where: short stacking energy: -84.253 Base-Backbone interact. energy: -0.488 local terms energy: -83.286526 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -294.263281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.263281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.399785 (E_RNA) where: Base-Base interactions energy: -218.410 where: short stacking energy: -78.277 Base-Backbone interact. energy: -0.720 local terms energy: -75.269853 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -310.453957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.453957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.453957 (E_RNA) where: Base-Base interactions energy: -218.637 where: short stacking energy: -78.818 Base-Backbone interact. energy: -0.563 local terms energy: -91.254339 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -291.861053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.861053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.115206 (E_RNA) where: Base-Base interactions energy: -203.521 where: short stacking energy: -75.989 Base-Backbone interact. energy: -0.439 local terms energy: -88.154765 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -280.620198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.620198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.009469 (E_RNA) where: Base-Base interactions energy: -195.190 where: short stacking energy: -71.529 Base-Backbone interact. energy: -1.120 local terms energy: -84.699730 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -18.706 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: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -271.013813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.013813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.518407 (E_RNA) where: Base-Base interactions energy: -184.102 where: short stacking energy: -73.686 Base-Backbone interact. energy: -0.401 local terms energy: -87.014860 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -19.561 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -344.597774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.597774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.645318 (E_RNA) where: Base-Base interactions energy: -253.557 where: short stacking energy: -100.086 Base-Backbone interact. energy: -0.374 local terms energy: -90.713900 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -23.987 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: 8 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -333.977495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.977495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.135977 (E_RNA) where: Base-Base interactions energy: -254.121 where: short stacking energy: -96.496 Base-Backbone interact. energy: -0.631 local terms energy: -79.383864 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -4.978 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -311.162438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.162438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.185479 (E_RNA) where: Base-Base interactions energy: -228.923 where: short stacking energy: -82.421 Base-Backbone interact. energy: -0.103 local terms energy: -82.160227 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -22.342 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: 376 Temperature: 1.092857 Total energy: -281.488502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.488502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.668843 (E_RNA) where: Base-Base interactions energy: -196.364 where: short stacking energy: -73.697 Base-Backbone interact. energy: -2.101 local terms energy: -83.203824 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -310.359257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.359257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.413041 (E_RNA) where: Base-Base interactions energy: -221.162 where: short stacking energy: -93.769 Base-Backbone interact. energy: -0.994 local terms energy: -88.257185 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -24.898 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: 3 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -289.394322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.394322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.433305 (E_RNA) where: Base-Base interactions energy: -211.999 where: short stacking energy: -70.019 Base-Backbone interact. energy: -0.653 local terms energy: -76.781950 where: bonds (distance) C4'-P energy: -9.613 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -18.113 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -287.066039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.066039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.265324 (E_RNA) where: Base-Base interactions energy: -210.616 where: short stacking energy: -79.750 Base-Backbone interact. energy: -0.536 local terms energy: -76.113914 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -16.774 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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -264.972161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.972161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.211379 (E_RNA) where: Base-Base interactions energy: -189.786 where: short stacking energy: -72.867 Base-Backbone interact. energy: -0.106 local terms energy: -75.318951 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -339.344692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.344692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.511646 (E_RNA) where: Base-Base interactions energy: -240.612 where: short stacking energy: -99.272 Base-Backbone interact. energy: -0.407 local terms energy: -98.492813 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -334.391923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.391923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.609508 (E_RNA) where: Base-Base interactions energy: -245.955 where: short stacking energy: -97.029 Base-Backbone interact. energy: -0.259 local terms energy: -88.395590 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -23.975 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: 2 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -315.837250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.837250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.895255 (E_RNA) where: Base-Base interactions energy: -229.964 where: short stacking energy: -83.896 Base-Backbone interact. energy: -0.988 local terms energy: -84.942654 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -22.507 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: 377 Temperature: 1.092857 Total energy: -303.875467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.875467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.030671 (E_RNA) where: Base-Base interactions energy: -221.127 where: short stacking energy: -88.361 Base-Backbone interact. energy: -0.116 local terms energy: -82.787662 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -15.430 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: 1 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -283.206106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.206106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.351863 (E_RNA) where: Base-Base interactions energy: -200.403 where: short stacking energy: -72.020 Base-Backbone interact. energy: -0.931 local terms energy: -82.017154 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -289.255498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.255498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.463736 (E_RNA) where: Base-Base interactions energy: -216.772 where: short stacking energy: -89.487 Base-Backbone interact. energy: -0.248 local terms energy: -72.443936 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -2.982 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -295.644130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.644130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.028377 (E_RNA) where: Base-Base interactions energy: -214.799 where: short stacking energy: -77.758 Base-Backbone interact. energy: -1.301 local terms energy: -79.929063 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -266.684929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.684929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.924897 (E_RNA) where: Base-Base interactions energy: -203.955 where: short stacking energy: -67.361 Base-Backbone interact. energy: -0.516 local terms energy: -62.453902 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -3.835 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -334.086779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.086779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.172716 (E_RNA) where: Base-Base interactions energy: -248.789 where: short stacking energy: -98.710 Base-Backbone interact. energy: -0.125 local terms energy: -85.258560 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -23.076 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: 5 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -327.461548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.461548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.733268 (E_RNA) where: Base-Base interactions energy: -238.032 where: short stacking energy: -91.919 Base-Backbone interact. energy: 0.072 local terms energy: -89.772831 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -23.432 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: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -316.354055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.354055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.405229 (E_RNA) where: Base-Base interactions energy: -230.378 where: short stacking energy: -88.387 Base-Backbone interact. energy: -1.395 local terms energy: -84.631902 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -297.609588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.609588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.302224 (E_RNA) where: Base-Base interactions energy: -218.824 where: short stacking energy: -86.046 Base-Backbone interact. energy: -0.170 local terms energy: -79.307885 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -19.379 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: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -302.778897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.778897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.828046 (E_RNA) where: Base-Base interactions energy: -219.982 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.178 local terms energy: -82.668105 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -267.561111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.561111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.704360 (E_RNA) where: Base-Base interactions energy: -200.293 where: short stacking energy: -65.558 Base-Backbone interact. energy: -0.204 local terms energy: -67.207326 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -11.600 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -288.542009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.542009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.608645 (E_RNA) where: Base-Base interactions energy: -216.128 where: short stacking energy: -79.489 Base-Backbone interact. energy: -0.486 local terms energy: -71.994249 where: bonds (distance) C4'-P energy: -6.365 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -15.960 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: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -271.982896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.982896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.101047 (E_RNA) where: Base-Base interactions energy: -203.868 where: short stacking energy: -74.219 Base-Backbone interact. energy: -0.426 local terms energy: -67.807752 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -337.399240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.399240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.536925 (E_RNA) where: Base-Base interactions energy: -245.234 where: short stacking energy: -94.353 Base-Backbone interact. energy: -0.315 local terms energy: -91.988244 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -330.160331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.160331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.236157 (E_RNA) where: Base-Base interactions energy: -245.504 where: short stacking energy: -89.191 Base-Backbone interact. energy: 0.706 local terms energy: -85.437678 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -26.223 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: 2 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -316.310871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.310871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.488477 (E_RNA) where: Base-Base interactions energy: -225.779 where: short stacking energy: -85.011 Base-Backbone interact. energy: 1.401 local terms energy: -92.110271 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -289.082649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.082649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.302296 (E_RNA) where: Base-Base interactions energy: -212.849 where: short stacking energy: -75.984 Base-Backbone interact. energy: -0.327 local terms energy: -76.126164 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -16.126 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: 1 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -305.240844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.240844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.402886 (E_RNA) where: Base-Base interactions energy: -221.753 where: short stacking energy: -76.736 Base-Backbone interact. energy: -0.405 local terms energy: -83.244710 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -288.294748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.294748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.384369 (E_RNA) where: Base-Base interactions energy: -204.971 where: short stacking energy: -78.445 Base-Backbone interact. energy: -0.188 local terms energy: -83.225060 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -16.360 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: 4 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -271.888352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.888352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.025885 (E_RNA) where: Base-Base interactions energy: -195.589 where: short stacking energy: -73.820 Base-Backbone interact. energy: -0.944 local terms energy: -75.492715 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -16.735 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: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -289.881096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.881096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.082067 (E_RNA) where: Base-Base interactions energy: -213.270 where: short stacking energy: -79.345 Base-Backbone interact. energy: -0.196 local terms energy: -76.615884 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -22.192 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: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -339.119623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.119623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.306169 (E_RNA) where: Base-Base interactions energy: -243.423 where: short stacking energy: -98.751 Base-Backbone interact. energy: -0.604 local terms energy: -95.279174 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -330.506243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.506243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.603464 (E_RNA) where: Base-Base interactions energy: -236.804 where: short stacking energy: -89.049 Base-Backbone interact. energy: -0.471 local terms energy: -93.328012 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -315.665770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.665770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.813239 (E_RNA) where: Base-Base interactions energy: -221.101 where: short stacking energy: -88.989 Base-Backbone interact. energy: -0.049 local terms energy: -94.663831 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -292.564897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.564897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.620734 (E_RNA) where: Base-Base interactions energy: -210.483 where: short stacking energy: -78.762 Base-Backbone interact. energy: -0.475 local terms energy: -81.662757 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -17.772 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: 7 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -295.077091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.077091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.380285 (E_RNA) where: Base-Base interactions energy: -206.093 where: short stacking energy: -75.574 Base-Backbone interact. energy: -0.745 local terms energy: -88.542567 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -272.550141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.550141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.626968 (E_RNA) where: Base-Base interactions energy: -205.381 where: short stacking energy: -67.817 Base-Backbone interact. energy: 0.086 local terms energy: -67.331073 where: bonds (distance) C4'-P energy: -8.329 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -280.006525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.006525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.139747 (E_RNA) where: Base-Base interactions energy: -201.038 where: short stacking energy: -74.787 Base-Backbone interact. energy: 1.356 local terms energy: -80.457650 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -19.832 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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -270.192155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.192155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.328239 (E_RNA) where: Base-Base interactions energy: -187.176 where: short stacking energy: -66.187 Base-Backbone interact. energy: -0.781 local terms energy: -82.371458 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.275 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: 381 Temperature: 0.900000 Total energy: -346.303032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.303032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.311447 (E_RNA) where: Base-Base interactions energy: -248.530 where: short stacking energy: -103.010 Base-Backbone interact. energy: -0.223 local terms energy: -97.557722 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -24.225 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: 2 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -318.864702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.864702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.985988 (E_RNA) where: Base-Base interactions energy: -225.067 where: short stacking energy: -86.443 Base-Backbone interact. energy: -0.321 local terms energy: -93.598316 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -319.163747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.163747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.376733 (E_RNA) where: Base-Base interactions energy: -235.837 where: short stacking energy: -93.452 Base-Backbone interact. energy: 0.987 local terms energy: -84.526301 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -26.645 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: 381 Temperature: 1.092857 Total energy: -286.362533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.362533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.470401 (E_RNA) where: Base-Base interactions energy: -201.869 where: short stacking energy: -74.696 Base-Backbone interact. energy: -0.668 local terms energy: -83.932795 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -274.420036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.420036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.884233 (E_RNA) where: Base-Base interactions energy: -196.356 where: short stacking energy: -74.648 Base-Backbone interact. energy: -1.179 local terms energy: -77.349305 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -302.474697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.474697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.886141 (E_RNA) where: Base-Base interactions energy: -215.649 where: short stacking energy: -86.720 Base-Backbone interact. energy: -1.285 local terms energy: -85.951789 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -274.861728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.861728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.299236 (E_RNA) where: Base-Base interactions energy: -193.037 where: short stacking energy: -75.072 Base-Backbone interact. energy: -0.527 local terms energy: -81.735593 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -18.365 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: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -282.761555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.761555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.952597 (E_RNA) where: Base-Base interactions energy: -196.840 where: short stacking energy: -72.837 Base-Backbone interact. energy: -0.813 local terms energy: -85.300069 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -337.969860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.969860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.973890 (E_RNA) where: Base-Base interactions energy: -241.266 where: short stacking energy: -92.267 Base-Backbone interact. energy: -0.635 local terms energy: -96.073168 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -23.618 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: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -320.921931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.921931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.123417 (E_RNA) where: Base-Base interactions energy: -226.863 where: short stacking energy: -94.044 Base-Backbone interact. energy: -0.215 local terms energy: -94.045337 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -19.836 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: 5 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -323.605209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.605209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.611672 (E_RNA) where: Base-Base interactions energy: -232.506 where: short stacking energy: -83.874 Base-Backbone interact. energy: 2.307 local terms energy: -93.412840 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -281.522397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.522397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.809475 (E_RNA) where: Base-Base interactions energy: -203.743 where: short stacking energy: -84.273 Base-Backbone interact. energy: -0.736 local terms energy: -77.331102 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -307.181996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.181996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.196390 (E_RNA) where: Base-Base interactions energy: -215.844 where: short stacking energy: -86.458 Base-Backbone interact. energy: -0.515 local terms energy: -90.837429 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -292.199406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.199406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.381323 (E_RNA) where: Base-Base interactions energy: -202.255 where: short stacking energy: -74.015 Base-Backbone interact. energy: -0.429 local terms energy: -89.697424 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -296.825191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.825191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.031026 (E_RNA) where: Base-Base interactions energy: -216.275 where: short stacking energy: -86.935 Base-Backbone interact. energy: -0.514 local terms energy: -80.241656 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -5.775 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -283.136443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.136443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.351651 (E_RNA) where: Base-Base interactions energy: -197.147 where: short stacking energy: -74.640 Base-Backbone interact. energy: -0.415 local terms energy: -85.789642 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -22.064 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: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -347.671061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.671061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.703231 (E_RNA) where: Base-Base interactions energy: -244.976 where: short stacking energy: -97.157 Base-Backbone interact. energy: -0.894 local terms energy: -101.833463 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -340.214347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.214347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.275533 (E_RNA) where: Base-Base interactions energy: -245.824 where: short stacking energy: -90.685 Base-Backbone interact. energy: 0.107 local terms energy: -94.558251 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -23.800 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: 383 Temperature: 1.028571 Total energy: -319.168804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.168804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.214387 (E_RNA) where: Base-Base interactions energy: -242.355 where: short stacking energy: -94.862 Base-Backbone interact. energy: 0.871 local terms energy: -77.729882 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -291.319096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.319096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.577286 (E_RNA) where: Base-Base interactions energy: -209.960 where: short stacking energy: -75.131 Base-Backbone interact. energy: 0.855 local terms energy: -82.471306 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -20.605 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: 7 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -292.082119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.082119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.383951 (E_RNA) where: Base-Base interactions energy: -208.968 where: short stacking energy: -76.803 Base-Backbone interact. energy: -0.574 local terms energy: -82.841577 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -15.988 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: 4 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -304.212794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.212794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.305774 (E_RNA) where: Base-Base interactions energy: -225.239 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.578 local terms energy: -78.488476 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -301.002064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.002064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.399304 (E_RNA) where: Base-Base interactions energy: -214.655 where: short stacking energy: -85.555 Base-Backbone interact. energy: -0.214 local terms energy: -86.530718 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -285.134862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.134862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.520231 (E_RNA) where: Base-Base interactions energy: -209.343 where: short stacking energy: -77.077 Base-Backbone interact. energy: -0.493 local terms energy: -75.684575 where: bonds (distance) C4'-P energy: -9.855 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -336.584014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.584014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.664307 (E_RNA) where: Base-Base interactions energy: -236.238 where: short stacking energy: -93.060 Base-Backbone interact. energy: -0.533 local terms energy: -99.893340 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -25.459 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: 384 Temperature: 0.964286 Total energy: -322.984253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.984253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.062548 (E_RNA) where: Base-Base interactions energy: -224.356 where: short stacking energy: -86.879 Base-Backbone interact. energy: -0.653 local terms energy: -98.053026 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -20.142 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: 8 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -325.192870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.192870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.252424 (E_RNA) where: Base-Base interactions energy: -235.534 where: short stacking energy: -91.597 Base-Backbone interact. energy: -0.684 local terms energy: -89.034704 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -288.685237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.685237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.838021 (E_RNA) where: Base-Base interactions energy: -212.764 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.316 local terms energy: -75.757315 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -305.027231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.027231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.090058 (E_RNA) where: Base-Base interactions energy: -222.719 where: short stacking energy: -83.853 Base-Backbone interact. energy: -0.471 local terms energy: -81.900906 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -20.858 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: 384 Temperature: 1.221429 Total energy: -284.208466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.208466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.439206 (E_RNA) where: Base-Base interactions energy: -207.135 where: short stacking energy: -80.935 Base-Backbone interact. energy: -0.503 local terms energy: -76.801577 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -275.594714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.594714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.057638 (E_RNA) where: Base-Base interactions energy: -195.357 where: short stacking energy: -76.785 Base-Backbone interact. energy: -0.328 local terms energy: -80.372849 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -286.978010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.978010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.145433 (E_RNA) where: Base-Base interactions energy: -209.226 where: short stacking energy: -76.466 Base-Backbone interact. energy: -0.513 local terms energy: -77.406697 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -18.817 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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -329.478482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.478482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.534989 (E_RNA) where: Base-Base interactions energy: -236.447 where: short stacking energy: -96.591 Base-Backbone interact. energy: -0.452 local terms energy: -92.635048 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -22.302 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: 8 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -330.278975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.278975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.560585 (E_RNA) where: Base-Base interactions energy: -248.401 where: short stacking energy: -96.302 Base-Backbone interact. energy: 4.084 local terms energy: -86.242883 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -335.181700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.181700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.301229 (E_RNA) where: Base-Base interactions energy: -244.694 where: short stacking energy: -98.521 Base-Backbone interact. energy: -1.108 local terms energy: -89.499064 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -323.127785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.127785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.247364 (E_RNA) where: Base-Base interactions energy: -226.801 where: short stacking energy: -93.033 Base-Backbone interact. energy: -0.745 local terms energy: -95.701268 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -292.323351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.323351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.356423 (E_RNA) where: Base-Base interactions energy: -210.071 where: short stacking energy: -72.912 Base-Backbone interact. energy: -1.536 local terms energy: -80.749120 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -18.841 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: 385 Temperature: 1.221429 Total energy: -292.721139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.721139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.948440 (E_RNA) where: Base-Base interactions energy: -200.558 where: short stacking energy: -86.157 Base-Backbone interact. energy: -0.631 local terms energy: -91.759881 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -278.955497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.955497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.109833 (E_RNA) where: Base-Base interactions energy: -195.096 where: short stacking energy: -71.135 Base-Backbone interact. energy: -0.826 local terms energy: -83.188639 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -17.805 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: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -261.388453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.388453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.536395 (E_RNA) where: Base-Base interactions energy: -180.876 where: short stacking energy: -73.042 Base-Backbone interact. energy: -1.959 local terms energy: -78.700614 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -348.330662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.330662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.469869 (E_RNA) where: Base-Base interactions energy: -247.181 where: short stacking energy: -103.098 Base-Backbone interact. energy: -0.471 local terms energy: -100.817184 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -22.942 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: 386 Temperature: 0.964286 Total energy: -327.181683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.181683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.393829 (E_RNA) where: Base-Base interactions energy: -240.292 where: short stacking energy: -99.010 Base-Backbone interact. energy: -1.203 local terms energy: -85.899340 where: bonds (distance) C4'-P energy: -9.970 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -22.179 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: 4 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -315.191586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.191586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.329968 (E_RNA) where: Base-Base interactions energy: -226.697 where: short stacking energy: -100.600 Base-Backbone interact. energy: -0.946 local terms energy: -87.686837 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -322.054222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.054222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.227648 (E_RNA) where: Base-Base interactions energy: -242.402 where: short stacking energy: -86.135 Base-Backbone interact. energy: -0.466 local terms energy: -79.360270 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -290.861799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.861799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.861799 (E_RNA) where: Base-Base interactions energy: -213.443 where: short stacking energy: -74.419 Base-Backbone interact. energy: 1.608 local terms energy: -79.026972 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -308.898486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.898486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.964205 (E_RNA) where: Base-Base interactions energy: -218.208 where: short stacking energy: -81.476 Base-Backbone interact. energy: -0.355 local terms energy: -90.401761 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -282.491693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.491693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.559247 (E_RNA) where: Base-Base interactions energy: -192.507 where: short stacking energy: -85.072 Base-Backbone interact. energy: -0.430 local terms energy: -89.621634 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -266.409738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.409738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.549734 (E_RNA) where: Base-Base interactions energy: -197.995 where: short stacking energy: -72.282 Base-Backbone interact. energy: 0.156 local terms energy: -68.710222 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -14.890 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -332.619710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.619710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.773358 (E_RNA) where: Base-Base interactions energy: -234.904 where: short stacking energy: -87.477 Base-Backbone interact. energy: -0.315 local terms energy: -97.554510 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -318.878953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.878953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.128110 (E_RNA) where: Base-Base interactions energy: -236.914 where: short stacking energy: -94.671 Base-Backbone interact. energy: 1.532 local terms energy: -83.746473 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -24.415 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: 2 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -313.353548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.353548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.435102 (E_RNA) where: Base-Base interactions energy: -222.355 where: short stacking energy: -96.599 Base-Backbone interact. energy: -0.469 local terms energy: -90.611676 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -20.725 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: 1 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -300.118101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.118101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.456810 (E_RNA) where: Base-Base interactions energy: -214.665 where: short stacking energy: -79.907 Base-Backbone interact. energy: -0.458 local terms energy: -85.334280 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -18.771 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: 5 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -312.734110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.734110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.103923 (E_RNA) where: Base-Base interactions energy: -224.437 where: short stacking energy: -78.105 Base-Backbone interact. energy: -0.336 local terms energy: -88.331106 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -291.611131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.611131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.912411 (E_RNA) where: Base-Base interactions energy: -207.518 where: short stacking energy: -76.025 Base-Backbone interact. energy: -0.495 local terms energy: -83.899142 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -285.337148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.337148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.718307 (E_RNA) where: Base-Base interactions energy: -206.160 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.391 local terms energy: -79.167862 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -15.782 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: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -247.048176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.048176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.212006 (E_RNA) where: Base-Base interactions energy: -181.326 where: short stacking energy: -65.469 Base-Backbone interact. energy: -0.497 local terms energy: -65.389175 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -338.399408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.399408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.455648 (E_RNA) where: Base-Base interactions energy: -240.486 where: short stacking energy: -95.817 Base-Backbone interact. energy: -0.404 local terms energy: -97.566010 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -25.279 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: 8 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -326.978983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.978983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.014239 (E_RNA) where: Base-Base interactions energy: -235.551 where: short stacking energy: -93.413 Base-Backbone interact. energy: -0.631 local terms energy: -90.831873 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -20.913 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: 2 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -317.705920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.705920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.759922 (E_RNA) where: Base-Base interactions energy: -227.775 where: short stacking energy: -90.866 Base-Backbone interact. energy: -0.696 local terms energy: -89.289073 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -22.747 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: 388 Temperature: 1.092857 Total energy: -299.184655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.184655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.284510 (E_RNA) where: Base-Base interactions energy: -219.167 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.044 local terms energy: -80.074089 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -292.094346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.094346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.293637 (E_RNA) where: Base-Base interactions energy: -208.684 where: short stacking energy: -82.846 Base-Backbone interact. energy: -0.783 local terms energy: -82.826253 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -20.755 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: 5 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -311.624862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.624862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.966991 (E_RNA) where: Base-Base interactions energy: -230.817 where: short stacking energy: -81.005 Base-Backbone interact. energy: -0.762 local terms energy: -80.387209 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -18.538 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: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -278.149567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.149567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.233254 (E_RNA) where: Base-Base interactions energy: -200.003 where: short stacking energy: -71.308 Base-Backbone interact. energy: -0.340 local terms energy: -77.890248 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -273.995704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.995704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.318684 (E_RNA) where: Base-Base interactions energy: -195.283 where: short stacking energy: -73.544 Base-Backbone interact. energy: -0.456 local terms energy: -78.580045 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -17.898 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: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -334.829985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.829985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.876632 (E_RNA) where: Base-Base interactions energy: -237.087 where: short stacking energy: -90.550 Base-Backbone interact. energy: 0.381 local terms energy: -98.170455 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -25.460 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: 389 Temperature: 0.964286 Total energy: -341.865964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.865964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.975662 (E_RNA) where: Base-Base interactions energy: -247.920 where: short stacking energy: -97.427 Base-Backbone interact. energy: 0.156 local terms energy: -94.211280 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -21.762 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: 2 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -313.320380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.320380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.351666 (E_RNA) where: Base-Base interactions energy: -221.926 where: short stacking energy: -90.307 Base-Backbone interact. energy: -0.276 local terms energy: -91.149885 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -23.304 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: 3 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -301.338059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.338059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.461099 (E_RNA) where: Base-Base interactions energy: -213.796 where: short stacking energy: -89.472 Base-Backbone interact. energy: -1.472 local terms energy: -86.193951 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -279.184521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.184521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.375915 (E_RNA) where: Base-Base interactions energy: -208.377 where: short stacking energy: -81.532 Base-Backbone interact. energy: -0.506 local terms energy: -70.492209 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -288.916314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.916314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.108585 (E_RNA) where: Base-Base interactions energy: -210.478 where: short stacking energy: -81.618 Base-Backbone interact. energy: -0.657 local terms energy: -77.973211 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -258.755933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.755933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.870236 (E_RNA) where: Base-Base interactions energy: -195.945 where: short stacking energy: -74.117 Base-Backbone interact. energy: 5.256 local terms energy: -68.181776 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -271.124154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.124154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.506873 (E_RNA) where: Base-Base interactions energy: -200.733 where: short stacking energy: -73.460 Base-Backbone interact. energy: -0.910 local terms energy: -69.863995 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -12.003 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -348.724747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.724747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.896474 (E_RNA) where: Base-Base interactions energy: -252.475 where: short stacking energy: -99.932 Base-Backbone interact. energy: 0.653 local terms energy: -97.073943 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -321.115898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.115898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.284559 (E_RNA) where: Base-Base interactions energy: -231.534 where: short stacking energy: -94.888 Base-Backbone interact. energy: -0.214 local terms energy: -89.536585 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -322.707099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.707099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.948161 (E_RNA) where: Base-Base interactions energy: -229.071 where: short stacking energy: -89.872 Base-Backbone interact. energy: -0.737 local terms energy: -93.139802 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -310.247439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.247439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.454108 (E_RNA) where: Base-Base interactions energy: -219.961 where: short stacking energy: -86.359 Base-Backbone interact. energy: -0.344 local terms energy: -90.149496 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -20.927 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: 1 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -282.375392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.375392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.487283 (E_RNA) where: Base-Base interactions energy: -204.903 where: short stacking energy: -71.944 Base-Backbone interact. energy: -0.725 local terms energy: -76.860131 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -15.510 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: 5 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -263.635516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.635516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.739486 (E_RNA) where: Base-Base interactions energy: -198.596 where: short stacking energy: -69.382 Base-Backbone interact. energy: -0.146 local terms energy: -64.997838 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -8.987 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: 7 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -280.946724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.946724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.954577 (E_RNA) where: Base-Base interactions energy: -203.245 where: short stacking energy: -68.079 Base-Backbone interact. energy: -0.458 local terms energy: -77.251778 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -261.092655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.092655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.291772 (E_RNA) where: Base-Base interactions energy: -182.421 where: short stacking energy: -59.576 Base-Backbone interact. energy: -0.347 local terms energy: -78.524582 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -15.020 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: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -343.781316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.781316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.877608 (E_RNA) where: Base-Base interactions energy: -248.793 where: short stacking energy: -96.294 Base-Backbone interact. energy: -0.495 local terms energy: -94.589782 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -22.988 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: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -338.345148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.345148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.516910 (E_RNA) where: Base-Base interactions energy: -236.470 where: short stacking energy: -97.706 Base-Backbone interact. energy: -0.375 local terms energy: -101.672341 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -304.502103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.502103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.502103 (E_RNA) where: Base-Base interactions energy: -218.315 where: short stacking energy: -82.806 Base-Backbone interact. energy: 2.025 local terms energy: -88.212738 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -324.202006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.202006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.202006 (E_RNA) where: Base-Base interactions energy: -231.792 where: short stacking energy: -86.208 Base-Backbone interact. energy: -0.340 local terms energy: -92.069839 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -285.639594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.639594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.788919 (E_RNA) where: Base-Base interactions energy: -204.716 where: short stacking energy: -83.677 Base-Backbone interact. energy: -0.402 local terms energy: -80.670306 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -19.304 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: 391 Temperature: 1.221429 Total energy: -286.288458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.288458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.406303 (E_RNA) where: Base-Base interactions energy: -213.986 where: short stacking energy: -78.092 Base-Backbone interact. energy: -0.374 local terms energy: -72.045768 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -21.034 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: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -271.242680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.242680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.488029 (E_RNA) where: Base-Base interactions energy: -192.285 where: short stacking energy: -69.258 Base-Backbone interact. energy: -0.489 local terms energy: -78.714521 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -11.204 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: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -247.698360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.698360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.793348 (E_RNA) where: Base-Base interactions energy: -178.317 where: short stacking energy: -69.830 Base-Backbone interact. energy: 1.711 local terms energy: -75.188082 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -14.639 Dist. restrs. and SS energy: 4.095 (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: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -336.383772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.383772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.599499 (E_RNA) where: Base-Base interactions energy: -231.814 where: short stacking energy: -92.808 Base-Backbone interact. energy: -0.527 local terms energy: -104.259049 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -23.601 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: 8 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -334.984425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.984425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.108491 (E_RNA) where: Base-Base interactions energy: -249.845 where: short stacking energy: -103.651 Base-Backbone interact. energy: -0.080 local terms energy: -85.183043 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -21.395 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: 2 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -319.852074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.852074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.896928 (E_RNA) where: Base-Base interactions energy: -228.573 where: short stacking energy: -82.831 Base-Backbone interact. energy: -0.279 local terms energy: -91.044886 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -21.964 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: 392 Temperature: 1.092857 Total energy: -330.323999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.323999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.348469 (E_RNA) where: Base-Base interactions energy: -238.511 where: short stacking energy: -98.725 Base-Backbone interact. energy: 0.474 local terms energy: -92.311729 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -21.918 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: 1 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -270.072971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.072971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.152847 (E_RNA) where: Base-Base interactions energy: -189.934 where: short stacking energy: -74.040 Base-Backbone interact. energy: -0.236 local terms energy: -79.982648 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -19.655 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: 7 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -295.643963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.643963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.688125 (E_RNA) where: Base-Base interactions energy: -211.849 where: short stacking energy: -86.537 Base-Backbone interact. energy: -0.112 local terms energy: -83.726877 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -21.975 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: 5 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -276.081193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.081193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.293562 (E_RNA) where: Base-Base interactions energy: -193.147 where: short stacking energy: -73.028 Base-Backbone interact. energy: -1.179 local terms energy: -81.968060 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -11.356 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: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -243.240125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.240125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.970851 (E_RNA) where: Base-Base interactions energy: -173.435 where: short stacking energy: -62.174 Base-Backbone interact. energy: -0.443 local terms energy: -70.092212 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -15.639 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: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -334.393164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.393164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.490547 (E_RNA) where: Base-Base interactions energy: -239.648 where: short stacking energy: -94.772 Base-Backbone interact. energy: -1.376 local terms energy: -93.466941 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -23.958 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: 2 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -328.937710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.937710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.175244 (E_RNA) where: Base-Base interactions energy: -236.215 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.172 local terms energy: -92.787938 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -20.006 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: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -328.175321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.175321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.518499 (E_RNA) where: Base-Base interactions energy: -241.417 where: short stacking energy: -102.391 Base-Backbone interact. energy: 2.260 local terms energy: -89.361580 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -311.793137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.793137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.125541 (E_RNA) where: Base-Base interactions energy: -218.729 where: short stacking energy: -85.115 Base-Backbone interact. energy: -1.182 local terms energy: -92.213914 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -21.681 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: 393 Temperature: 1.157143 Total energy: -275.200963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.200963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.286519 (E_RNA) where: Base-Base interactions energy: -200.280 where: short stacking energy: -64.633 Base-Backbone interact. energy: -0.763 local terms energy: -74.243254 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -16.432 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: 5 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -283.058249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.058249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.482877 (E_RNA) where: Base-Base interactions energy: -197.937 where: short stacking energy: -74.585 Base-Backbone interact. energy: -0.589 local terms energy: -84.957418 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -285.696643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.696643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.803079 (E_RNA) where: Base-Base interactions energy: -201.067 where: short stacking energy: -70.331 Base-Backbone interact. energy: -0.117 local terms energy: -84.619096 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -239.523675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.523675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.476428 (E_RNA) where: Base-Base interactions energy: -164.364 where: short stacking energy: -70.447 Base-Backbone interact. energy: -0.476 local terms energy: -76.636282 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -326.549993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.549993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.943224 (E_RNA) where: Base-Base interactions energy: -234.301 where: short stacking energy: -90.607 Base-Backbone interact. energy: -0.197 local terms energy: -92.445907 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -329.849533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.849533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.913395 (E_RNA) where: Base-Base interactions energy: -227.112 where: short stacking energy: -90.219 Base-Backbone interact. energy: -0.599 local terms energy: -102.201669 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -23.965 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: 394 Temperature: 1.028571 Total energy: -309.082159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.082159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.138747 (E_RNA) where: Base-Base interactions energy: -220.688 where: short stacking energy: -77.106 Base-Backbone interact. energy: -1.238 local terms energy: -87.212945 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -325.684898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.684898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.816367 (E_RNA) where: Base-Base interactions energy: -233.930 where: short stacking energy: -98.798 Base-Backbone interact. energy: -0.534 local terms energy: -91.353161 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -291.171715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.171715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.352508 (E_RNA) where: Base-Base interactions energy: -216.834 where: short stacking energy: -83.946 Base-Backbone interact. energy: -0.239 local terms energy: -74.279901 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -18.466 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: 1 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -273.903938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.903938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.084678 (E_RNA) where: Base-Base interactions energy: -184.192 where: short stacking energy: -73.326 Base-Backbone interact. energy: -0.333 local terms energy: -89.559709 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -18.232 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: 7 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -286.863798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.863798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.990439 (E_RNA) where: Base-Base interactions energy: -217.572 where: short stacking energy: -82.352 Base-Backbone interact. energy: -0.530 local terms energy: -68.889094 where: bonds (distance) C4'-P energy: -5.821 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -21.556 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: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -261.301199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.301199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.480163 (E_RNA) where: Base-Base interactions energy: -182.943 where: short stacking energy: -61.929 Base-Backbone interact. energy: -0.748 local terms energy: -77.788474 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -336.624160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.624160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.632166 (E_RNA) where: Base-Base interactions energy: -238.531 where: short stacking energy: -94.454 Base-Backbone interact. energy: -1.082 local terms energy: -97.019053 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -21.260 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: 3 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -337.188166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.188166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.217041 (E_RNA) where: Base-Base interactions energy: -241.425 where: short stacking energy: -97.636 Base-Backbone interact. energy: -0.738 local terms energy: -95.053966 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -23.576 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: 4 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -320.143665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.143665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.301457 (E_RNA) where: Base-Base interactions energy: -226.471 where: short stacking energy: -91.415 Base-Backbone interact. energy: -0.915 local terms energy: -92.915088 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -318.753437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.753437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.899219 (E_RNA) where: Base-Base interactions energy: -234.323 where: short stacking energy: -95.759 Base-Backbone interact. energy: -0.435 local terms energy: -84.141578 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -21.917 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: 5 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -297.748763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.748763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.803249 (E_RNA) where: Base-Base interactions energy: -212.285 where: short stacking energy: -79.630 Base-Backbone interact. energy: -0.493 local terms energy: -85.024575 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -20.033 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: 7 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -286.595048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.595048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.613406 (E_RNA) where: Base-Base interactions energy: -211.838 where: short stacking energy: -83.763 Base-Backbone interact. energy: 0.877 local terms energy: -75.652335 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -18.854 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: 1 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -265.007281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.007281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.286665 (E_RNA) where: Base-Base interactions energy: -195.166 where: short stacking energy: -81.438 Base-Backbone interact. energy: 0.395 local terms energy: -70.515105 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -15.663 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: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -258.982199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.982199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.096604 (E_RNA) where: Base-Base interactions energy: -182.388 where: short stacking energy: -64.257 Base-Backbone interact. energy: 0.476 local terms energy: -77.184931 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -333.099030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.099030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.106926 (E_RNA) where: Base-Base interactions energy: -233.890 where: short stacking energy: -95.606 Base-Backbone interact. energy: -0.601 local terms energy: -98.615890 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -25.828 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: 2 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -320.162075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.162075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457765 (E_RNA) where: Base-Base interactions energy: -232.742 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.345 local terms energy: -87.370612 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -325.720673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.720673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.784063 (E_RNA) where: Base-Base interactions energy: -234.944 where: short stacking energy: -91.809 Base-Backbone interact. energy: -0.649 local terms energy: -90.190503 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -20.937 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: 4 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -313.373930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.373930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.626171 (E_RNA) where: Base-Base interactions energy: -217.345 where: short stacking energy: -95.266 Base-Backbone interact. energy: -0.329 local terms energy: -95.952587 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -24.788 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: 5 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -305.477382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.477382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.656689 (E_RNA) where: Base-Base interactions energy: -222.709 where: short stacking energy: -83.955 Base-Backbone interact. energy: -0.499 local terms energy: -82.448603 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -276.386136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.386136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.477691 (E_RNA) where: Base-Base interactions energy: -194.313 where: short stacking energy: -67.483 Base-Backbone interact. energy: -0.657 local terms energy: -81.508383 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -281.719149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.719149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.910946 (E_RNA) where: Base-Base interactions energy: -198.867 where: short stacking energy: -69.325 Base-Backbone interact. energy: -0.705 local terms energy: -82.338935 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -19.114 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: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -257.899423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.899423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.025301 (E_RNA) where: Base-Base interactions energy: -185.454 where: short stacking energy: -67.609 Base-Backbone interact. energy: 1.466 local terms energy: -74.037124 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -14.883 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: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -328.441673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.441673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.637777 (E_RNA) where: Base-Base interactions energy: -233.091 where: short stacking energy: -99.053 Base-Backbone interact. energy: 1.199 local terms energy: -96.745184 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -330.923856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.923856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.070338 (E_RNA) where: Base-Base interactions energy: -238.456 where: short stacking energy: -96.588 Base-Backbone interact. energy: -1.201 local terms energy: -91.412832 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -288.562655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.562655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.562655 (E_RNA) where: Base-Base interactions energy: -211.931 where: short stacking energy: -76.224 Base-Backbone interact. energy: -0.646 local terms energy: -75.986212 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -314.095437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.095437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.281876 (E_RNA) where: Base-Base interactions energy: -224.776 where: short stacking energy: -86.634 Base-Backbone interact. energy: -0.008 local terms energy: -89.497730 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -25.138 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: 5 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -299.845390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.845390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.928436 (E_RNA) where: Base-Base interactions energy: -219.889 where: short stacking energy: -82.694 Base-Backbone interact. energy: -0.339 local terms energy: -79.700198 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -273.618643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.618643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.673504 (E_RNA) where: Base-Base interactions energy: -200.877 where: short stacking energy: -78.147 Base-Backbone interact. energy: -0.506 local terms energy: -72.290211 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -267.755918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.755918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.028322 (E_RNA) where: Base-Base interactions energy: -202.243 where: short stacking energy: -77.752 Base-Backbone interact. energy: -0.504 local terms energy: -65.281484 where: bonds (distance) C4'-P energy: -4.179 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -265.278345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.278345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.508137 (E_RNA) where: Base-Base interactions energy: -188.256 where: short stacking energy: -74.103 Base-Backbone interact. energy: -0.130 local terms energy: -77.122422 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -14.536 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: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -340.119602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.119602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.161336 (E_RNA) where: Base-Base interactions energy: -240.976 where: short stacking energy: -89.145 Base-Backbone interact. energy: 0.213 local terms energy: -99.398839 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -20.248 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: 3 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -327.660630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.660630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.742737 (E_RNA) where: Base-Base interactions energy: -230.688 where: short stacking energy: -88.954 Base-Backbone interact. energy: -0.242 local terms energy: -96.813361 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -22.588 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: 4 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -328.428693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.428693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.788907 (E_RNA) where: Base-Base interactions energy: -230.259 where: short stacking energy: -96.496 Base-Backbone interact. energy: -0.372 local terms energy: -98.157067 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -281.507362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.507362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.535856 (E_RNA) where: Base-Base interactions energy: -208.148 where: short stacking energy: -73.115 Base-Backbone interact. energy: -1.577 local terms energy: -71.810683 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -296.980389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.980389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.992135 (E_RNA) where: Base-Base interactions energy: -205.459 where: short stacking energy: -76.341 Base-Backbone interact. energy: -0.396 local terms energy: -91.137518 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -301.017954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.017954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.205258 (E_RNA) where: Base-Base interactions energy: -218.732 where: short stacking energy: -87.241 Base-Backbone interact. energy: 1.482 local terms energy: -83.955651 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -278.985732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.985732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.224158 (E_RNA) where: Base-Base interactions energy: -195.326 where: short stacking energy: -69.116 Base-Backbone interact. energy: -0.464 local terms energy: -83.434145 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -16.326 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: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -263.727597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.727597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.958879 (E_RNA) where: Base-Base interactions energy: -190.203 where: short stacking energy: -69.915 Base-Backbone interact. energy: -0.354 local terms energy: -73.402682 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -333.938142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.938142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.938142 (E_RNA) where: Base-Base interactions energy: -246.977 where: short stacking energy: -90.638 Base-Backbone interact. energy: 0.737 local terms energy: -87.697819 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -321.748662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.748662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.854536 (E_RNA) where: Base-Base interactions energy: -232.818 where: short stacking energy: -96.712 Base-Backbone interact. energy: -0.731 local terms energy: -88.305433 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -321.496151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.496151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.514062 (E_RNA) where: Base-Base interactions energy: -226.677 where: short stacking energy: -95.576 Base-Backbone interact. energy: -0.371 local terms energy: -94.466017 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -321.316729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.316729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.463778 (E_RNA) where: Base-Base interactions energy: -226.836 where: short stacking energy: -88.149 Base-Backbone interact. energy: -0.945 local terms energy: -93.683256 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -27.570 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: 2 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -296.420632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.420632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.481312 (E_RNA) where: Base-Base interactions energy: -208.310 where: short stacking energy: -89.818 Base-Backbone interact. energy: -0.629 local terms energy: -87.542607 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -21.292 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: 5 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -286.887583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.887583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.094940 (E_RNA) where: Base-Base interactions energy: -210.615 where: short stacking energy: -84.043 Base-Backbone interact. energy: 0.046 local terms energy: -76.525916 where: bonds (distance) C4'-P energy: -7.173 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -256.997019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.997019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.205207 (E_RNA) where: Base-Base interactions energy: -189.712 where: short stacking energy: -68.596 Base-Backbone interact. energy: -0.467 local terms energy: -67.026848 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -270.171337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.171337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.590593 (E_RNA) where: Base-Base interactions energy: -185.097 where: short stacking energy: -73.832 Base-Backbone interact. energy: 0.353 local terms energy: -85.846630 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -15.587 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: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -334.594080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.594080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.599500 (E_RNA) where: Base-Base interactions energy: -236.199 where: short stacking energy: -97.163 Base-Backbone interact. energy: -1.024 local terms energy: -97.377005 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -24.374 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: 8 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -322.103518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.103518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.481762 (E_RNA) where: Base-Base interactions energy: -231.467 where: short stacking energy: -86.292 Base-Backbone interact. energy: -0.306 local terms energy: -90.709273 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -19.872 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: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -316.575903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.575903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.578500 (E_RNA) where: Base-Base interactions energy: -229.456 where: short stacking energy: -96.638 Base-Backbone interact. energy: -0.961 local terms energy: -86.162254 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -307.083171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.083171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.258961 (E_RNA) where: Base-Base interactions energy: -221.027 where: short stacking energy: -84.230 Base-Backbone interact. energy: -0.424 local terms energy: -85.808404 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -298.416416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.416416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.571426 (E_RNA) where: Base-Base interactions energy: -210.536 where: short stacking energy: -75.628 Base-Backbone interact. energy: -0.291 local terms energy: -87.744766 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -277.905374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.905374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.997468 (E_RNA) where: Base-Base interactions energy: -200.945 where: short stacking energy: -73.671 Base-Backbone interact. energy: -0.517 local terms energy: -76.535287 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -16.180 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: 1 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -271.058335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.058335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.118607 (E_RNA) where: Base-Base interactions energy: -200.186 where: short stacking energy: -69.777 Base-Backbone interact. energy: -0.443 local terms energy: -70.489868 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -12.927 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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -256.508014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.508014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.552938 (E_RNA) where: Base-Base interactions energy: -187.325 where: short stacking energy: -64.387 Base-Backbone interact. energy: -1.010 local terms energy: -68.218258 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -9.721 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -339.213456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.213456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.447724 (E_RNA) where: Base-Base interactions energy: -234.803 where: short stacking energy: -96.841 Base-Backbone interact. energy: -0.373 local terms energy: -104.272426 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -21.462 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: 8 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -333.494123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.494123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.570526 (E_RNA) where: Base-Base interactions energy: -241.042 where: short stacking energy: -92.899 Base-Backbone interact. energy: -0.504 local terms energy: -92.024174 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -18.663 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: 3 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -304.197100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.197100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.261814 (E_RNA) where: Base-Base interactions energy: -220.291 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.399 local terms energy: -83.571483 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -20.422 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: 401 Temperature: 1.092857 Total energy: -293.377195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.377195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.622700 (E_RNA) where: Base-Base interactions energy: -205.488 where: short stacking energy: -80.501 Base-Backbone interact. energy: 1.398 local terms energy: -89.532757 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -19.240 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: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -328.202785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.202785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.335240 (E_RNA) where: Base-Base interactions energy: -230.114 where: short stacking energy: -92.437 Base-Backbone interact. energy: -0.456 local terms energy: -97.764782 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -28.937 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: 1 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -279.996709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.996709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.216668 (E_RNA) where: Base-Base interactions energy: -206.505 where: short stacking energy: -77.832 Base-Backbone interact. energy: -0.449 local terms energy: -73.263132 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -0.830 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -271.395146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.395146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.399672 (E_RNA) where: Base-Base interactions energy: -198.447 where: short stacking energy: -74.690 Base-Backbone interact. energy: -0.566 local terms energy: -72.386808 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -16.092 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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -264.791880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.791880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.849209 (E_RNA) where: Base-Base interactions energy: -188.487 where: short stacking energy: -70.712 Base-Backbone interact. energy: -0.569 local terms energy: -75.793286 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -332.826891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.826891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.826891 (E_RNA) where: Base-Base interactions energy: -244.026 where: short stacking energy: -94.022 Base-Backbone interact. energy: -0.258 local terms energy: -88.542702 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -324.027895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.027895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.141306 (E_RNA) where: Base-Base interactions energy: -235.854 where: short stacking energy: -89.601 Base-Backbone interact. energy: -0.404 local terms energy: -87.883439 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -18.743 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: 5 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -304.067413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.067413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.108711 (E_RNA) where: Base-Base interactions energy: -222.219 where: short stacking energy: -78.534 Base-Backbone interact. energy: 0.618 local terms energy: -82.508284 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -21.529 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: 3 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -306.189642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.189642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.666709 (E_RNA) where: Base-Base interactions energy: -220.005 where: short stacking energy: -81.564 Base-Backbone interact. energy: -0.549 local terms energy: -86.112359 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -22.214 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: 6 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -317.063142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.063142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.279547 (E_RNA) where: Base-Base interactions energy: -223.613 where: short stacking energy: -84.482 Base-Backbone interact. energy: -0.544 local terms energy: -93.122366 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -27.045 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: 1 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -274.362881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.362881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.473230 (E_RNA) where: Base-Base interactions energy: -200.316 where: short stacking energy: -72.899 Base-Backbone interact. energy: -0.728 local terms energy: -73.428837 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -13.183 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -282.594172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.594172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.879776 (E_RNA) where: Base-Base interactions energy: -194.897 where: short stacking energy: -75.708 Base-Backbone interact. energy: -0.805 local terms energy: -87.177855 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -17.302 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: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -281.574919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.574919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.611084 (E_RNA) where: Base-Base interactions energy: -202.560 where: short stacking energy: -75.687 Base-Backbone interact. energy: 0.152 local terms energy: -79.203436 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -346.342440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.342440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.531897 (E_RNA) where: Base-Base interactions energy: -249.016 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.315 local terms energy: -97.200093 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -21.617 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: 5 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -325.193841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.193841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.249225 (E_RNA) where: Base-Base interactions energy: -229.364 where: short stacking energy: -86.394 Base-Backbone interact. energy: 0.079 local terms energy: -95.963865 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -311.624105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.624105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.884184 (E_RNA) where: Base-Base interactions energy: -216.235 where: short stacking energy: -84.550 Base-Backbone interact. energy: 1.753 local terms energy: -97.401561 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -19.609 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: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -319.957504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.957504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.056151 (E_RNA) where: Base-Base interactions energy: -232.310 where: short stacking energy: -89.908 Base-Backbone interact. energy: -0.479 local terms energy: -87.266846 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -307.491436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.491436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.660743 (E_RNA) where: Base-Base interactions energy: -213.652 where: short stacking energy: -87.345 Base-Backbone interact. energy: -0.795 local terms energy: -93.213896 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -281.814880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.814880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.906347 (E_RNA) where: Base-Base interactions energy: -199.006 where: short stacking energy: -79.141 Base-Backbone interact. energy: -0.256 local terms energy: -82.644019 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -19.702 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: 1 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -272.183123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.183123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.627851 (E_RNA) where: Base-Base interactions energy: -202.139 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.448 local terms energy: -70.040915 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -10.744 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -283.254403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.254403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.320201 (E_RNA) where: Base-Base interactions energy: -201.729 where: short stacking energy: -75.963 Base-Backbone interact. energy: -0.414 local terms energy: -81.177763 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -17.728 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: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -350.582620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.582620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.619301 (E_RNA) where: Base-Base interactions energy: -246.748 where: short stacking energy: -91.129 Base-Backbone interact. energy: -0.459 local terms energy: -103.412032 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -21.898 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: 404 Temperature: 0.964286 Total energy: -312.961448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.961448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.143136 (E_RNA) where: Base-Base interactions energy: -216.560 where: short stacking energy: -83.722 Base-Backbone interact. energy: -0.720 local terms energy: -95.863174 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -321.283492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.283492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.367547 (E_RNA) where: Base-Base interactions energy: -231.749 where: short stacking energy: -91.530 Base-Backbone interact. energy: -0.353 local terms energy: -89.266027 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -26.001 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: 4 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -314.419206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.419206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.465704 (E_RNA) where: Base-Base interactions energy: -228.427 where: short stacking energy: -92.594 Base-Backbone interact. energy: -0.198 local terms energy: -85.841154 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -21.102 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: 3 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -309.482241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.482241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.576656 (E_RNA) where: Base-Base interactions energy: -219.752 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.375 local terms energy: -89.450246 where: bonds (distance) C4'-P energy: -10.097 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -22.997 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: 7 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -268.107587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.107587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.234471 (E_RNA) where: Base-Base interactions energy: -195.741 where: short stacking energy: -73.601 Base-Backbone interact. energy: 0.553 local terms energy: -73.046483 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -17.566 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: 404 Temperature: 1.285714 Total energy: -284.722222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.722222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.929929 (E_RNA) where: Base-Base interactions energy: -199.907 where: short stacking energy: -79.973 Base-Backbone interact. energy: -0.991 local terms energy: -84.031671 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -274.690600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.690600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.965260 (E_RNA) where: Base-Base interactions energy: -200.626 where: short stacking energy: -69.331 Base-Backbone interact. energy: 0.060 local terms energy: -74.399605 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -339.352190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.352190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.402553 (E_RNA) where: Base-Base interactions energy: -239.802 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.511 local terms energy: -99.089713 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -23.639 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: 405 Temperature: 0.964286 Total energy: -320.372416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.372416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.498081 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -88.824 Base-Backbone interact. energy: -0.903 local terms energy: -93.436486 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -27.794 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: 405 Temperature: 1.028571 Total energy: -304.686274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.686274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.773877 (E_RNA) where: Base-Base interactions energy: -213.288 where: short stacking energy: -89.388 Base-Backbone interact. energy: -0.575 local terms energy: -90.911041 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -21.617 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: 405 Temperature: 1.092857 Total energy: -312.202209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.202209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.225023 (E_RNA) where: Base-Base interactions energy: -219.210 where: short stacking energy: -92.803 Base-Backbone interact. energy: -0.458 local terms energy: -92.557316 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -24.120 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: 405 Temperature: 1.157143 Total energy: -288.843040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.843040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.038719 (E_RNA) where: Base-Base interactions energy: -205.785 where: short stacking energy: -76.038 Base-Backbone interact. energy: 0.279 local terms energy: -83.532491 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -18.357 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: 2 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -288.604943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.604943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.191426 (E_RNA) where: Base-Base interactions energy: -207.595 where: short stacking energy: -89.356 Base-Backbone interact. energy: 0.160 local terms energy: -81.756212 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -259.387013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.387013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.573777 (E_RNA) where: Base-Base interactions energy: -184.323 where: short stacking energy: -72.953 Base-Backbone interact. energy: 1.878 local terms energy: -77.128488 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -274.879778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.879778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.010845 (E_RNA) where: Base-Base interactions energy: -202.673 where: short stacking energy: -78.026 Base-Backbone interact. energy: 3.076 local terms energy: -75.414008 where: bonds (distance) C4'-P energy: -11.438 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -343.152599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.152599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.172862 (E_RNA) where: Base-Base interactions energy: -250.539 where: short stacking energy: -101.682 Base-Backbone interact. energy: 1.526 local terms energy: -94.159916 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -22.744 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: 406 Temperature: 0.964286 Total energy: -339.299257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.299257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.399212 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -98.338 Base-Backbone interact. energy: -0.568 local terms energy: -98.923866 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -321.511948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.511948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.590137 (E_RNA) where: Base-Base interactions energy: -239.051 where: short stacking energy: -95.107 Base-Backbone interact. energy: -0.401 local terms energy: -82.138199 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -22.683 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: 5 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -306.432688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.432688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.439385 (E_RNA) where: Base-Base interactions energy: -212.103 where: short stacking energy: -81.762 Base-Backbone interact. energy: -0.537 local terms energy: -93.799807 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -285.896578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.896578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.991113 (E_RNA) where: Base-Base interactions energy: -214.962 where: short stacking energy: -82.425 Base-Backbone interact. energy: -0.941 local terms energy: -70.088131 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -15.570 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: 406 Temperature: 1.221429 Total energy: -292.498223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.498223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.756254 (E_RNA) where: Base-Base interactions energy: -200.925 where: short stacking energy: -76.052 Base-Backbone interact. energy: -1.152 local terms energy: -90.678970 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -19.612 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: 1 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -273.790638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.790638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.863310 (E_RNA) where: Base-Base interactions energy: -201.761 where: short stacking energy: -77.432 Base-Backbone interact. energy: -0.380 local terms energy: -71.722460 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -17.110 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: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -265.320847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.320847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.402007 (E_RNA) where: Base-Base interactions energy: -186.312 where: short stacking energy: -66.858 Base-Backbone interact. energy: -1.093 local terms energy: -77.996547 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -12.110 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: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -337.013255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.013255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.073846 (E_RNA) where: Base-Base interactions energy: -246.955 where: short stacking energy: -95.322 Base-Backbone interact. energy: -0.401 local terms energy: -89.717732 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -21.842 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: 6 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -331.066482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.066482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.093223 (E_RNA) where: Base-Base interactions energy: -238.640 where: short stacking energy: -93.757 Base-Backbone interact. energy: -0.645 local terms energy: -91.807922 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -22.756 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: 3 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -322.342504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.342504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.443134 (E_RNA) where: Base-Base interactions energy: -233.129 where: short stacking energy: -95.882 Base-Backbone interact. energy: -0.827 local terms energy: -88.486504 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -22.760 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: 407 Temperature: 1.092857 Total energy: -323.052740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.052740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.177348 (E_RNA) where: Base-Base interactions energy: -227.379 where: short stacking energy: -90.240 Base-Backbone interact. energy: -0.441 local terms energy: -95.356987 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -24.029 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: 2 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -286.229149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.229149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.356338 (E_RNA) where: Base-Base interactions energy: -204.433 where: short stacking energy: -71.020 Base-Backbone interact. energy: -0.462 local terms energy: -81.460913 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -298.478507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.478507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.616371 (E_RNA) where: Base-Base interactions energy: -217.849 where: short stacking energy: -84.426 Base-Backbone interact. energy: -0.398 local terms energy: -80.369399 where: bonds (distance) C4'-P energy: -10.251 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -293.473884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.473884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.063971 (E_RNA) where: Base-Base interactions energy: -202.772 where: short stacking energy: -77.452 Base-Backbone interact. energy: -0.731 local terms energy: -90.561339 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -22.710 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: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -252.975445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.975445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.096613 (E_RNA) where: Base-Base interactions energy: -180.183 where: short stacking energy: -55.779 Base-Backbone interact. energy: 2.001 local terms energy: -74.914819 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -10.842 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: 408 Temperature: 0.900000 Total energy: -334.200373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.200373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.271891 (E_RNA) where: Base-Base interactions energy: -235.134 where: short stacking energy: -98.220 Base-Backbone interact. energy: -0.977 local terms energy: -98.161554 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -22.019 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: 8 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -339.915360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.915360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.019455 (E_RNA) where: Base-Base interactions energy: -249.107 where: short stacking energy: -105.130 Base-Backbone interact. energy: 0.334 local terms energy: -91.246514 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -23.333 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: 408 Temperature: 1.028571 Total energy: -322.989681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.989681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.158098 (E_RNA) where: Base-Base interactions energy: -230.846 where: short stacking energy: -90.722 Base-Backbone interact. energy: -0.613 local terms energy: -91.699762 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -304.229827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.229827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.298833 (E_RNA) where: Base-Base interactions energy: -223.829 where: short stacking energy: -80.383 Base-Backbone interact. energy: -0.776 local terms energy: -79.694028 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -20.612 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: 408 Temperature: 1.157143 Total energy: -298.011650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.011650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.101728 (E_RNA) where: Base-Base interactions energy: -217.248 where: short stacking energy: -79.934 Base-Backbone interact. energy: -0.421 local terms energy: -80.433164 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -296.480265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.480265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.649919 (E_RNA) where: Base-Base interactions energy: -212.488 where: short stacking energy: -74.404 Base-Backbone interact. energy: -0.868 local terms energy: -83.293866 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -293.052183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.052183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.222310 (E_RNA) where: Base-Base interactions energy: -215.035 where: short stacking energy: -81.123 Base-Backbone interact. energy: 2.129 local terms energy: -80.316366 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -18.798 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: 408 Temperature: 1.350000 Total energy: -265.904974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.904974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.985142 (E_RNA) where: Base-Base interactions energy: -182.876 where: short stacking energy: -66.506 Base-Backbone interact. energy: 0.659 local terms energy: -83.767796 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -15.623 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: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -332.827215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.827215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.829183 (E_RNA) where: Base-Base interactions energy: -237.170 where: short stacking energy: -97.974 Base-Backbone interact. energy: -0.578 local terms energy: -95.081774 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -25.148 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: 409 Temperature: 0.964286 Total energy: -336.321332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.321332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.577528 (E_RNA) where: Base-Base interactions energy: -235.315 where: short stacking energy: -98.423 Base-Backbone interact. energy: -0.764 local terms energy: -100.498077 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -24.199 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: 8 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -334.740776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.740776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.100107 (E_RNA) where: Base-Base interactions energy: -235.292 where: short stacking energy: -97.045 Base-Backbone interact. energy: 0.078 local terms energy: -99.885988 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -22.915 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: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -317.242975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.242975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.309185 (E_RNA) where: Base-Base interactions energy: -239.661 where: short stacking energy: -92.087 Base-Backbone interact. energy: -0.236 local terms energy: -77.411325 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -19.413 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: 409 Temperature: 1.157143 Total energy: -301.315268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.315268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.399067 (E_RNA) where: Base-Base interactions energy: -215.514 where: short stacking energy: -92.609 Base-Backbone interact. energy: -0.232 local terms energy: -85.653193 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -23.599 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: 4 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -297.553456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.553456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.771912 (E_RNA) where: Base-Base interactions energy: -205.915 where: short stacking energy: -88.255 Base-Backbone interact. energy: -0.602 local terms energy: -91.254645 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -22.013 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: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -295.313029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.313029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.622448 (E_RNA) where: Base-Base interactions energy: -210.868 where: short stacking energy: -79.722 Base-Backbone interact. energy: 0.210 local terms energy: -84.964465 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -246.214695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.214695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.350437 (E_RNA) where: Base-Base interactions energy: -182.122 where: short stacking energy: -70.713 Base-Backbone interact. energy: -0.229 local terms energy: -64.000330 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -15.238 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: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -330.513608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.513608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.587961 (E_RNA) where: Base-Base interactions energy: -237.936 where: short stacking energy: -96.252 Base-Backbone interact. energy: -0.306 local terms energy: -92.345924 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -19.617 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: 6 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -322.964867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.964867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.085833 (E_RNA) where: Base-Base interactions energy: -230.072 where: short stacking energy: -90.514 Base-Backbone interact. energy: 2.904 local terms energy: -95.917737 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -26.508 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: 1 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -315.180572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.180572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.275990 (E_RNA) where: Base-Base interactions energy: -222.101 where: short stacking energy: -83.950 Base-Backbone interact. energy: -0.315 local terms energy: -92.860338 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -21.458 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: 8 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -322.354302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.354302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.445005 (E_RNA) where: Base-Base interactions energy: -229.799 where: short stacking energy: -94.656 Base-Backbone interact. energy: -0.576 local terms energy: -92.070174 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -23.898 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: 4 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -304.788355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.788355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.949123 (E_RNA) where: Base-Base interactions energy: -218.970 where: short stacking energy: -89.736 Base-Backbone interact. energy: 1.573 local terms energy: -87.552507 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -293.356185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.356185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.414382 (E_RNA) where: Base-Base interactions energy: -205.838 where: short stacking energy: -80.331 Base-Backbone interact. energy: 0.549 local terms energy: -88.124998 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -278.643800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.643800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.766588 (E_RNA) where: Base-Base interactions energy: -206.633 where: short stacking energy: -74.446 Base-Backbone interact. energy: -0.134 local terms energy: -71.999798 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -17.967 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: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -253.481400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.481400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.792367 (E_RNA) where: Base-Base interactions energy: -180.804 where: short stacking energy: -70.328 Base-Backbone interact. energy: 0.589 local terms energy: -73.577158 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -21.397 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -325.151770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.151770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.333845 (E_RNA) where: Base-Base interactions energy: -232.071 where: short stacking energy: -86.813 Base-Backbone interact. energy: -0.360 local terms energy: -92.903202 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -337.126508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.126508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.331861 (E_RNA) where: Base-Base interactions energy: -238.431 where: short stacking energy: -92.442 Base-Backbone interact. energy: -1.273 local terms energy: -97.628601 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -25.226 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: 1 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -315.496790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.496790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.768087 (E_RNA) where: Base-Base interactions energy: -235.445 where: short stacking energy: -86.932 Base-Backbone interact. energy: -0.326 local terms energy: -79.997016 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -21.843 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: 8 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -332.889932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.889932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.102859 (E_RNA) where: Base-Base interactions energy: -235.590 where: short stacking energy: -95.010 Base-Backbone interact. energy: -0.493 local terms energy: -97.019382 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -302.896148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.896148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.976353 (E_RNA) where: Base-Base interactions energy: -222.999 where: short stacking energy: -90.966 Base-Backbone interact. energy: 0.505 local terms energy: -80.482537 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -20.804 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: 2 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -280.356221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.356221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.753924 (E_RNA) where: Base-Base interactions energy: -203.876 where: short stacking energy: -75.961 Base-Backbone interact. energy: -0.338 local terms energy: -76.540557 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -16.623 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: 411 Temperature: 1.285714 Total energy: -283.444355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.444355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.909588 (E_RNA) where: Base-Base interactions energy: -196.591 where: short stacking energy: -67.396 Base-Backbone interact. energy: -1.461 local terms energy: -85.857909 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -21.787 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: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -266.506832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.506832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.511986 (E_RNA) where: Base-Base interactions energy: -184.026 where: short stacking energy: -69.034 Base-Backbone interact. energy: -0.510 local terms energy: -81.976303 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -20.766 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: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -330.422455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.422455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.555798 (E_RNA) where: Base-Base interactions energy: -225.378 where: short stacking energy: -92.234 Base-Backbone interact. energy: -0.977 local terms energy: -104.201320 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -25.148 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: 412 Temperature: 0.964286 Total energy: -336.921955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.921955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.184719 (E_RNA) where: Base-Base interactions energy: -234.245 where: short stacking energy: -93.981 Base-Backbone interact. energy: -0.380 local terms energy: -102.560097 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -328.986944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.986944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.038941 (E_RNA) where: Base-Base interactions energy: -247.144 where: short stacking energy: -94.158 Base-Backbone interact. energy: 0.079 local terms energy: -81.973881 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -8.996 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -323.395975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.395975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.809545 (E_RNA) where: Base-Base interactions energy: -223.975 where: short stacking energy: -97.023 Base-Backbone interact. energy: -0.813 local terms energy: -99.021690 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -24.348 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: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -296.454164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.454164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.664247 (E_RNA) where: Base-Base interactions energy: -210.286 where: short stacking energy: -80.518 Base-Backbone interact. energy: -0.627 local terms energy: -85.751133 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -295.041162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.041162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.198259 (E_RNA) where: Base-Base interactions energy: -206.882 where: short stacking energy: -73.492 Base-Backbone interact. energy: -0.307 local terms energy: -88.009426 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -20.123 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: 412 Temperature: 1.285714 Total energy: -287.985942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.985942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.124522 (E_RNA) where: Base-Base interactions energy: -203.918 where: short stacking energy: -73.893 Base-Backbone interact. energy: 0.991 local terms energy: -85.197731 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -21.949 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: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -273.649349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.649349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.032628 (E_RNA) where: Base-Base interactions energy: -182.868 where: short stacking energy: -71.915 Base-Backbone interact. energy: -1.424 local terms energy: -89.739758 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -337.453892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.453892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.677561 (E_RNA) where: Base-Base interactions energy: -243.141 where: short stacking energy: -95.504 Base-Backbone interact. energy: 1.608 local terms energy: -96.144810 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -331.934301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.934301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.934301 (E_RNA) where: Base-Base interactions energy: -237.602 where: short stacking energy: -97.053 Base-Backbone interact. energy: 0.016 local terms energy: -94.348212 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -332.522317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.522317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.785082 (E_RNA) where: Base-Base interactions energy: -231.508 where: short stacking energy: -92.189 Base-Backbone interact. energy: 0.106 local terms energy: -101.383109 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -23.626 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: 1 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -317.216749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.216749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.257306 (E_RNA) where: Base-Base interactions energy: -225.423 where: short stacking energy: -93.233 Base-Backbone interact. energy: -1.292 local terms energy: -90.543173 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -290.226399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.226399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.508057 (E_RNA) where: Base-Base interactions energy: -205.117 where: short stacking energy: -72.593 Base-Backbone interact. energy: -0.582 local terms energy: -84.808952 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -15.362 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -286.406573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.406573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.650165 (E_RNA) where: Base-Base interactions energy: -205.077 where: short stacking energy: -81.684 Base-Backbone interact. energy: -0.584 local terms energy: -80.988774 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -18.963 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: 4 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -294.491958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.491958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.547483 (E_RNA) where: Base-Base interactions energy: -219.158 where: short stacking energy: -86.576 Base-Backbone interact. energy: 0.371 local terms energy: -75.760771 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -258.801405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.801405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.981340 (E_RNA) where: Base-Base interactions energy: -189.333 where: short stacking energy: -62.806 Base-Backbone interact. energy: -0.875 local terms energy: -68.773434 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -4.268 tors. eta vs tors. theta energy: -13.334 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -328.361632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.361632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.430168 (E_RNA) where: Base-Base interactions energy: -232.221 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.913 local terms energy: -95.296914 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -328.719637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.719637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.797346 (E_RNA) where: Base-Base interactions energy: -244.466 where: short stacking energy: -96.656 Base-Backbone interact. energy: -0.357 local terms energy: -83.975013 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -18.897 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: 414 Temperature: 1.028571 Total energy: -319.157083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.157083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.301267 (E_RNA) where: Base-Base interactions energy: -226.184 where: short stacking energy: -89.413 Base-Backbone interact. energy: -0.919 local terms energy: -92.197947 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -314.214952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.214952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.384066 (E_RNA) where: Base-Base interactions energy: -230.123 where: short stacking energy: -88.519 Base-Backbone interact. energy: -0.517 local terms energy: -83.744046 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -20.730 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: 3 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -291.420376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.420376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.526430 (E_RNA) where: Base-Base interactions energy: -212.140 where: short stacking energy: -73.784 Base-Backbone interact. energy: 0.419 local terms energy: -79.805070 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -279.502354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.502354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.082394 (E_RNA) where: Base-Base interactions energy: -203.259 where: short stacking energy: -66.641 Base-Backbone interact. energy: -0.815 local terms energy: -76.008361 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -253.824614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.824614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.118882 (E_RNA) where: Base-Base interactions energy: -183.683 where: short stacking energy: -68.975 Base-Backbone interact. energy: -0.677 local terms energy: -69.759768 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -13.197 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -277.660681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.660681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.025911 (E_RNA) where: Base-Base interactions energy: -194.079 where: short stacking energy: -78.869 Base-Backbone interact. energy: -0.907 local terms energy: -83.039635 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -329.466356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.466356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.491125 (E_RNA) where: Base-Base interactions energy: -234.693 where: short stacking energy: -92.954 Base-Backbone interact. energy: -1.452 local terms energy: -93.346416 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -22.261 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: 415 Temperature: 0.964286 Total energy: -334.258421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.258421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.283889 (E_RNA) where: Base-Base interactions energy: -243.100 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.684 local terms energy: -90.500028 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -299.463968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.463968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.740705 (E_RNA) where: Base-Base interactions energy: -214.284 where: short stacking energy: -84.146 Base-Backbone interact. energy: -0.291 local terms energy: -85.166407 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -296.297780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.297780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.481258 (E_RNA) where: Base-Base interactions energy: -215.685 where: short stacking energy: -87.845 Base-Backbone interact. energy: -0.380 local terms energy: -80.415879 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -291.938379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.938379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.024922 (E_RNA) where: Base-Base interactions energy: -208.996 where: short stacking energy: -80.080 Base-Backbone interact. energy: 0.415 local terms energy: -83.444046 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -17.591 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: 7 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -261.252148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.252148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.580548 (E_RNA) where: Base-Base interactions energy: -186.777 where: short stacking energy: -80.633 Base-Backbone interact. energy: 0.518 local terms energy: -75.321625 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -9.458 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -21.959 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: 415 Temperature: 1.285714 Total energy: -268.754598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.754598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.943211 (E_RNA) where: Base-Base interactions energy: -185.530 where: short stacking energy: -74.023 Base-Backbone interact. energy: -0.415 local terms energy: -82.998007 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -15.703 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -259.768754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.768754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.822161 (E_RNA) where: Base-Base interactions energy: -184.619 where: short stacking energy: -65.759 Base-Backbone interact. energy: -0.550 local terms energy: -74.653633 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -16.058 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: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -338.183263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.183263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.185580 (E_RNA) where: Base-Base interactions energy: -247.940 where: short stacking energy: -95.893 Base-Backbone interact. energy: -0.482 local terms energy: -89.763695 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -18.553 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: 416 Temperature: 0.964286 Total energy: -315.744728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.744728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.767110 (E_RNA) where: Base-Base interactions energy: -225.220 where: short stacking energy: -92.699 Base-Backbone interact. energy: -0.555 local terms energy: -89.992210 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -310.628000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.628000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.667212 (E_RNA) where: Base-Base interactions energy: -228.685 where: short stacking energy: -86.121 Base-Backbone interact. energy: -0.249 local terms energy: -81.733268 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -20.839 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: 3 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -300.376416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.376416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.638968 (E_RNA) where: Base-Base interactions energy: -216.780 where: short stacking energy: -85.289 Base-Backbone interact. energy: -0.128 local terms energy: -83.731133 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -285.483870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.483870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.556688 (E_RNA) where: Base-Base interactions energy: -201.860 where: short stacking energy: -74.009 Base-Backbone interact. energy: 0.321 local terms energy: -84.017430 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -286.113987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.113987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.113987 (E_RNA) where: Base-Base interactions energy: -204.817 where: short stacking energy: -79.354 Base-Backbone interact. energy: -0.920 local terms energy: -80.376943 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -261.510750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.510750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.013550 (E_RNA) where: Base-Base interactions energy: -203.572 where: short stacking energy: -79.802 Base-Backbone interact. energy: 1.093 local terms energy: -59.534514 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -286.343280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.343280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.603927 (E_RNA) where: Base-Base interactions energy: -209.897 where: short stacking energy: -75.050 Base-Backbone interact. energy: -0.336 local terms energy: -76.370646 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -10.692 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -337.158240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.158240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.182085 (E_RNA) where: Base-Base interactions energy: -247.247 where: short stacking energy: -98.391 Base-Backbone interact. energy: 1.685 local terms energy: -91.620739 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -21.329 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: 417 Temperature: 0.964286 Total energy: -321.730114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.730114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.745993 (E_RNA) where: Base-Base interactions energy: -232.478 where: short stacking energy: -92.144 Base-Backbone interact. energy: -1.542 local terms energy: -87.726443 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -311.013321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.013321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.114443 (E_RNA) where: Base-Base interactions energy: -219.791 where: short stacking energy: -86.342 Base-Backbone interact. energy: -0.686 local terms energy: -90.637921 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -17.576 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: 3 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -309.271094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.271094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.312662 (E_RNA) where: Base-Base interactions energy: -219.298 where: short stacking energy: -86.075 Base-Backbone interact. energy: -0.468 local terms energy: -89.546084 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -20.865 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: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -274.072708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.072708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.489771 (E_RNA) where: Base-Base interactions energy: -191.207 where: short stacking energy: -74.519 Base-Backbone interact. energy: 0.030 local terms energy: -83.312351 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -17.661 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: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -269.772704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.772704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.959368 (E_RNA) where: Base-Base interactions energy: -200.427 where: short stacking energy: -73.849 Base-Backbone interact. energy: -0.102 local terms energy: -69.430590 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -302.946168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.946168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.234978 (E_RNA) where: Base-Base interactions energy: -219.344 where: short stacking energy: -87.084 Base-Backbone interact. energy: -1.348 local terms energy: -82.543071 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -282.126105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.126105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.190898 (E_RNA) where: Base-Base interactions energy: -206.113 where: short stacking energy: -75.758 Base-Backbone interact. energy: 0.991 local terms energy: -77.068529 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -17.626 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: 418 Temperature: 0.900000 Total energy: -337.542480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.542480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.670352 (E_RNA) where: Base-Base interactions energy: -243.887 where: short stacking energy: -97.279 Base-Backbone interact. energy: -0.470 local terms energy: -93.313290 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -324.884769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.884769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.055626 (E_RNA) where: Base-Base interactions energy: -226.552 where: short stacking energy: -99.040 Base-Backbone interact. energy: -0.924 local terms energy: -97.580174 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -305.114318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.114318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.205491 (E_RNA) where: Base-Base interactions energy: -221.490 where: short stacking energy: -84.243 Base-Backbone interact. energy: 0.148 local terms energy: -83.864031 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -322.216006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.216006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.289697 (E_RNA) where: Base-Base interactions energy: -228.348 where: short stacking energy: -90.880 Base-Backbone interact. energy: -0.994 local terms energy: -92.948120 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -288.392149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.392149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.519603 (E_RNA) where: Base-Base interactions energy: -201.324 where: short stacking energy: -69.646 Base-Backbone interact. energy: 3.041 local terms energy: -90.236262 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -19.226 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: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -286.458102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.458102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.835414 (E_RNA) where: Base-Base interactions energy: -215.197 where: short stacking energy: -80.772 Base-Backbone interact. energy: -0.573 local terms energy: -71.065360 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -15.139 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -289.169923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.169923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.632094 (E_RNA) where: Base-Base interactions energy: -204.137 where: short stacking energy: -88.401 Base-Backbone interact. energy: -0.297 local terms energy: -85.198102 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -276.545199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.545199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.942136 (E_RNA) where: Base-Base interactions energy: -188.880 where: short stacking energy: -72.592 Base-Backbone interact. energy: -1.289 local terms energy: -86.773503 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -336.499186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.499186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.613365 (E_RNA) where: Base-Base interactions energy: -243.404 where: short stacking energy: -90.574 Base-Backbone interact. energy: -0.580 local terms energy: -92.629208 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -312.211472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.211472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.297411 (E_RNA) where: Base-Base interactions energy: -219.537 where: short stacking energy: -81.837 Base-Backbone interact. energy: -0.329 local terms energy: -92.431324 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -20.467 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: 5 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -324.195499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.195499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.262214 (E_RNA) where: Base-Base interactions energy: -232.039 where: short stacking energy: -89.914 Base-Backbone interact. energy: -0.909 local terms energy: -91.313983 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -310.348284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.348284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.470943 (E_RNA) where: Base-Base interactions energy: -225.626 where: short stacking energy: -90.205 Base-Backbone interact. energy: -1.050 local terms energy: -83.795596 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -294.204277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.204277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.333951 (E_RNA) where: Base-Base interactions energy: -218.585 where: short stacking energy: -81.131 Base-Backbone interact. energy: -0.420 local terms energy: -75.329244 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -11.220 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -270.027607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.027607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.252169 (E_RNA) where: Base-Base interactions energy: -192.900 where: short stacking energy: -66.685 Base-Backbone interact. energy: -0.608 local terms energy: -76.744256 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -14.365 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: 1 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -288.039446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.039446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.250494 (E_RNA) where: Base-Base interactions energy: -206.365 where: short stacking energy: -87.911 Base-Backbone interact. energy: -1.451 local terms energy: -80.435272 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -23.167 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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -251.121227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.121227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.460111 (E_RNA) where: Base-Base interactions energy: -184.468 where: short stacking energy: -66.404 Base-Backbone interact. energy: -0.575 local terms energy: -66.417484 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -320.359284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.359284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.709313 (E_RNA) where: Base-Base interactions energy: -230.183 where: short stacking energy: -84.647 Base-Backbone interact. energy: -0.597 local terms energy: -89.930139 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -329.134767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.134767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.148567 (E_RNA) where: Base-Base interactions energy: -239.796 where: short stacking energy: -87.976 Base-Backbone interact. energy: -1.026 local terms energy: -88.326372 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -18.271 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: 420 Temperature: 1.028571 Total energy: -310.719361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.719361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.739451 (E_RNA) where: Base-Base interactions energy: -218.419 where: short stacking energy: -85.254 Base-Backbone interact. energy: -0.741 local terms energy: -91.579117 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -22.664 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: 5 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -321.011122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.011122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.040183 (E_RNA) where: Base-Base interactions energy: -225.259 where: short stacking energy: -86.610 Base-Backbone interact. energy: 0.438 local terms energy: -96.218973 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -294.670738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.670738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.861882 (E_RNA) where: Base-Base interactions energy: -212.565 where: short stacking energy: -85.248 Base-Backbone interact. energy: -0.183 local terms energy: -82.113769 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -272.214020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.214020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.543089 (E_RNA) where: Base-Base interactions energy: -209.553 where: short stacking energy: -71.632 Base-Backbone interact. energy: -0.936 local terms energy: -62.054021 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -11.454 flat angles C4'-P-C4' energy: -9.750 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -274.696257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.696257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.027054 (E_RNA) where: Base-Base interactions energy: -191.671 where: short stacking energy: -77.489 Base-Backbone interact. energy: -1.593 local terms energy: -81.763178 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -22.283 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: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -265.467047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.467047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.549500 (E_RNA) where: Base-Base interactions energy: -198.439 where: short stacking energy: -72.461 Base-Backbone interact. energy: -1.178 local terms energy: -65.932348 where: bonds (distance) C4'-P energy: -9.013 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -319.308553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.308553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.341391 (E_RNA) where: Base-Base interactions energy: -228.662 where: short stacking energy: -84.153 Base-Backbone interact. energy: -0.816 local terms energy: -89.862608 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -18.399 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: 8 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -333.817299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.817299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.851223 (E_RNA) where: Base-Base interactions energy: -241.842 where: short stacking energy: -93.350 Base-Backbone interact. energy: 0.638 local terms energy: -92.646926 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -21.875 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: 6 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -311.664059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.664059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.785484 (E_RNA) where: Base-Base interactions energy: -222.846 where: short stacking energy: -78.121 Base-Backbone interact. energy: 2.338 local terms energy: -91.277697 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -23.054 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: 5 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -313.809813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.809813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.116875 (E_RNA) where: Base-Base interactions energy: -214.122 where: short stacking energy: -85.634 Base-Backbone interact. energy: -0.382 local terms energy: -99.613014 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -22.886 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: 421 Temperature: 1.157143 Total energy: -286.251177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.251177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.432584 (E_RNA) where: Base-Base interactions energy: -203.400 where: short stacking energy: -81.971 Base-Backbone interact. energy: -0.792 local terms energy: -82.241111 where: bonds (distance) C4'-P energy: -9.467 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -19.706 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: 1 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -275.953944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.953944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.000566 (E_RNA) where: Base-Base interactions energy: -193.780 where: short stacking energy: -75.437 Base-Backbone interact. energy: -0.986 local terms energy: -81.234549 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -266.139364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.139364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.508445 (E_RNA) where: Base-Base interactions energy: -182.856 where: short stacking energy: -71.757 Base-Backbone interact. energy: 1.347 local terms energy: -84.999405 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -249.417330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.417330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.491475 (E_RNA) where: Base-Base interactions energy: -181.840 where: short stacking energy: -66.666 Base-Backbone interact. energy: -0.172 local terms energy: -67.479812 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -14.937 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: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -345.337265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.337265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.341505 (E_RNA) where: Base-Base interactions energy: -255.293 where: short stacking energy: -97.876 Base-Backbone interact. energy: -0.561 local terms energy: -89.487560 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -22.168 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: 422 Temperature: 0.964286 Total energy: -308.660111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.660111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.926387 (E_RNA) where: Base-Base interactions energy: -226.266 where: short stacking energy: -86.368 Base-Backbone interact. energy: -0.587 local terms energy: -82.073363 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -15.939 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: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -306.339081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.339081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.437908 (E_RNA) where: Base-Base interactions energy: -225.381 where: short stacking energy: -91.362 Base-Backbone interact. energy: -0.332 local terms energy: -80.724477 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -307.636804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.636804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.994446 (E_RNA) where: Base-Base interactions energy: -218.962 where: short stacking energy: -86.426 Base-Backbone interact. energy: -0.442 local terms energy: -88.590741 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -21.098 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -271.615904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.615904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.683511 (E_RNA) where: Base-Base interactions energy: -205.697 where: short stacking energy: -74.489 Base-Backbone interact. energy: -0.469 local terms energy: -65.517179 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -287.998906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.998906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.170560 (E_RNA) where: Base-Base interactions energy: -203.649 where: short stacking energy: -71.574 Base-Backbone interact. energy: 0.113 local terms energy: -84.634361 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -274.970931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.970931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.222154 (E_RNA) where: Base-Base interactions energy: -195.122 where: short stacking energy: -79.012 Base-Backbone interact. energy: -1.014 local terms energy: -79.086226 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -251.485917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.485917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.661467 (E_RNA) where: Base-Base interactions energy: -186.376 where: short stacking energy: -66.617 Base-Backbone interact. energy: 0.893 local terms energy: -66.178916 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -338.998653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.998653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.056929 (E_RNA) where: Base-Base interactions energy: -239.651 where: short stacking energy: -95.561 Base-Backbone interact. energy: 1.281 local terms energy: -100.686798 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -22.605 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: 5 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -320.695696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.695696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.700205 (E_RNA) where: Base-Base interactions energy: -226.907 where: short stacking energy: -86.341 Base-Backbone interact. energy: -0.863 local terms energy: -92.930200 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -299.028390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.028390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.056711 (E_RNA) where: Base-Base interactions energy: -220.006 where: short stacking energy: -79.479 Base-Backbone interact. energy: -1.102 local terms energy: -77.948778 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -290.891208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.891208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.978729 (E_RNA) where: Base-Base interactions energy: -205.147 where: short stacking energy: -78.262 Base-Backbone interact. energy: -1.413 local terms energy: -84.418392 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -309.265475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.265475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.265475 (E_RNA) where: Base-Base interactions energy: -219.046 where: short stacking energy: -85.007 Base-Backbone interact. energy: -0.661 local terms energy: -89.558931 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -295.866961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.866961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.024083 (E_RNA) where: Base-Base interactions energy: -215.690 where: short stacking energy: -84.035 Base-Backbone interact. energy: -0.596 local terms energy: -79.737883 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -19.428 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: 1 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -266.933108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.933108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.104959 (E_RNA) where: Base-Base interactions energy: -185.348 where: short stacking energy: -67.249 Base-Backbone interact. energy: -0.626 local terms energy: -81.131136 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -16.309 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: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -255.205632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.205632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.275079 (E_RNA) where: Base-Base interactions energy: -177.510 where: short stacking energy: -69.774 Base-Backbone interact. energy: -0.453 local terms energy: -77.312371 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -16.462 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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -337.741153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.741153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.776588 (E_RNA) where: Base-Base interactions energy: -249.978 where: short stacking energy: -93.371 Base-Backbone interact. energy: -0.031 local terms energy: -87.767315 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -19.621 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: 424 Temperature: 0.964286 Total energy: -322.574324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.574324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.638402 (E_RNA) where: Base-Base interactions energy: -230.835 where: short stacking energy: -92.428 Base-Backbone interact. energy: -0.669 local terms energy: -91.134016 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -22.087 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: 7 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -293.239137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.239137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.384360 (E_RNA) where: Base-Base interactions energy: -201.523 where: short stacking energy: -67.017 Base-Backbone interact. energy: -0.928 local terms energy: -90.933505 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -21.034 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: 3 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -298.735195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.735195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.844640 (E_RNA) where: Base-Base interactions energy: -213.201 where: short stacking energy: -75.412 Base-Backbone interact. energy: -0.441 local terms energy: -85.202785 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -16.300 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: 6 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -304.490352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.490352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.892917 (E_RNA) where: Base-Base interactions energy: -213.523 where: short stacking energy: -83.126 Base-Backbone interact. energy: -0.664 local terms energy: -90.706354 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -20.625 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: 2 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -271.215974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.215974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.510394 (E_RNA) where: Base-Base interactions energy: -191.045 where: short stacking energy: -69.506 Base-Backbone interact. energy: -0.871 local terms energy: -80.594332 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -14.362 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: 4 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -241.067377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.067377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.492935 (E_RNA) where: Base-Base interactions energy: -168.951 where: short stacking energy: -63.985 Base-Backbone interact. energy: -0.499 local terms energy: -72.043653 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -13.286 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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -264.172315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.172315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.682629 (E_RNA) where: Base-Base interactions energy: -197.406 where: short stacking energy: -70.020 Base-Backbone interact. energy: -0.207 local terms energy: -67.069718 where: bonds (distance) C4'-P energy: -7.308 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -338.863342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.863342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.894367 (E_RNA) where: Base-Base interactions energy: -244.503 where: short stacking energy: -95.289 Base-Backbone interact. energy: -0.603 local terms energy: -93.788146 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -23.859 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: 5 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -330.483524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.483524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.788784 (E_RNA) where: Base-Base interactions energy: -234.999 where: short stacking energy: -94.890 Base-Backbone interact. energy: -1.069 local terms energy: -94.720756 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -296.534106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.534106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.534106 (E_RNA) where: Base-Base interactions energy: -216.124 where: short stacking energy: -79.969 Base-Backbone interact. energy: -1.124 local terms energy: -79.286184 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -308.524105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.524105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.533732 (E_RNA) where: Base-Base interactions energy: -221.463 where: short stacking energy: -83.018 Base-Backbone interact. energy: -0.274 local terms energy: -86.796904 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -279.781885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.781885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.108773 (E_RNA) where: Base-Base interactions energy: -198.061 where: short stacking energy: -71.992 Base-Backbone interact. energy: 0.261 local terms energy: -82.309017 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -269.325148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.325148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.742898 (E_RNA) where: Base-Base interactions energy: -188.804 where: short stacking energy: -72.574 Base-Backbone interact. energy: -1.318 local terms energy: -80.620895 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -263.631497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.631497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.783924 (E_RNA) where: Base-Base interactions energy: -188.427 where: short stacking energy: -62.870 Base-Backbone interact. energy: 0.052 local terms energy: -75.409510 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -12.327 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -271.975066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.975066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.267099 (E_RNA) where: Base-Base interactions energy: -189.324 where: short stacking energy: -73.094 Base-Backbone interact. energy: -0.229 local terms energy: -83.713433 where: bonds (distance) C4'-P energy: -7.288 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -341.408283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.408283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.636313 (E_RNA) where: Base-Base interactions energy: -246.625 where: short stacking energy: -91.727 Base-Backbone interact. energy: 0.243 local terms energy: -95.253492 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -319.589090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.589090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.765501 (E_RNA) where: Base-Base interactions energy: -226.918 where: short stacking energy: -92.550 Base-Backbone interact. energy: -0.562 local terms energy: -92.285719 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -312.781456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.781456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.855851 (E_RNA) where: Base-Base interactions energy: -220.017 where: short stacking energy: -95.362 Base-Backbone interact. energy: -0.625 local terms energy: -92.213809 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -310.509401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.509401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.637373 (E_RNA) where: Base-Base interactions energy: -216.562 where: short stacking energy: -71.992 Base-Backbone interact. energy: -0.532 local terms energy: -93.543404 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -19.484 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: 2 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -262.653894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.653894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.798019 (E_RNA) where: Base-Base interactions energy: -188.022 where: short stacking energy: -72.360 Base-Backbone interact. energy: -0.856 local terms energy: -73.919477 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -11.632 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: 426 Temperature: 1.221429 Total energy: -273.777734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.777734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.812557 (E_RNA) where: Base-Base interactions energy: -199.388 where: short stacking energy: -73.691 Base-Backbone interact. energy: -0.414 local terms energy: -74.010506 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -279.381568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.381568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.385374 (E_RNA) where: Base-Base interactions energy: -201.369 where: short stacking energy: -83.943 Base-Backbone interact. energy: -0.623 local terms energy: -77.393428 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -270.676154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.676154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.933815 (E_RNA) where: Base-Base interactions energy: -193.387 where: short stacking energy: -71.558 Base-Backbone interact. energy: -0.121 local terms energy: -77.425963 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -14.632 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: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -338.905225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.905225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.916401 (E_RNA) where: Base-Base interactions energy: -239.502 where: short stacking energy: -96.384 Base-Backbone interact. energy: -0.568 local terms energy: -98.846999 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -24.220 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: 5 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -326.299732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.299732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.754267 (E_RNA) where: Base-Base interactions energy: -233.148 where: short stacking energy: -92.231 Base-Backbone interact. energy: -0.817 local terms energy: -92.789692 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -306.294101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.294101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.363684 (E_RNA) where: Base-Base interactions energy: -219.456 where: short stacking energy: -81.573 Base-Backbone interact. energy: -1.054 local terms energy: -85.853647 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -23.028 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: 427 Temperature: 1.092857 Total energy: -311.702149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.702149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.708083 (E_RNA) where: Base-Base interactions energy: -231.347 where: short stacking energy: -90.767 Base-Backbone interact. energy: -1.180 local terms energy: -79.181473 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -270.021065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.021065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.416038 (E_RNA) where: Base-Base interactions energy: -195.687 where: short stacking energy: -78.132 Base-Backbone interact. energy: -0.673 local terms energy: -74.055557 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -13.601 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: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -289.987014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.987014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.044438 (E_RNA) where: Base-Base interactions energy: -199.934 where: short stacking energy: -84.901 Base-Backbone interact. energy: 0.104 local terms energy: -90.214228 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -264.388961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.388961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.517690 (E_RNA) where: Base-Base interactions energy: -194.668 where: short stacking energy: -77.770 Base-Backbone interact. energy: -1.264 local terms energy: -68.586309 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -3.128 tors. eta vs tors. theta energy: -20.361 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: 427 Temperature: 1.350000 Total energy: -274.523028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.523028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.734476 (E_RNA) where: Base-Base interactions energy: -202.012 where: short stacking energy: -71.210 Base-Backbone interact. energy: 0.481 local terms energy: -73.203660 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -327.073347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.073347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.102170 (E_RNA) where: Base-Base interactions energy: -235.280 where: short stacking energy: -99.321 Base-Backbone interact. energy: -0.693 local terms energy: -91.128586 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -336.113787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.113787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.315668 (E_RNA) where: Base-Base interactions energy: -243.754 where: short stacking energy: -93.867 Base-Backbone interact. energy: 0.680 local terms energy: -93.242052 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -22.753 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: 6 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -313.433082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.433082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.471611 (E_RNA) where: Base-Base interactions energy: -227.146 where: short stacking energy: -92.294 Base-Backbone interact. energy: -0.584 local terms energy: -85.741041 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -289.099449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.099449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.316214 (E_RNA) where: Base-Base interactions energy: -212.749 where: short stacking energy: -79.023 Base-Backbone interact. energy: -1.003 local terms energy: -75.564189 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -293.757610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.757610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.166117 (E_RNA) where: Base-Base interactions energy: -212.440 where: short stacking energy: -80.847 Base-Backbone interact. energy: -0.217 local terms energy: -81.509265 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -280.891094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.891094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.955465 (E_RNA) where: Base-Base interactions energy: -198.735 where: short stacking energy: -76.456 Base-Backbone interact. energy: -0.854 local terms energy: -81.366330 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -19.638 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: 428 Temperature: 1.285714 Total energy: -277.133074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.133074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.263347 (E_RNA) where: Base-Base interactions energy: -198.222 where: short stacking energy: -74.529 Base-Backbone interact. energy: 0.021 local terms energy: -79.062379 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -18.164 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: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -253.257955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.257955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.532335 (E_RNA) where: Base-Base interactions energy: -180.979 where: short stacking energy: -67.889 Base-Backbone interact. energy: -0.950 local terms energy: -71.603411 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -15.251 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: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -329.799770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.799770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.885383 (E_RNA) where: Base-Base interactions energy: -232.835 where: short stacking energy: -94.985 Base-Backbone interact. energy: 0.359 local terms energy: -97.409179 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -23.356 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: 429 Temperature: 0.964286 Total energy: -333.118295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.118295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.429264 (E_RNA) where: Base-Base interactions energy: -240.451 where: short stacking energy: -103.006 Base-Backbone interact. energy: 0.323 local terms energy: -93.300928 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -22.067 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -309.985138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.985138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.071544 (E_RNA) where: Base-Base interactions energy: -224.356 where: short stacking energy: -92.819 Base-Backbone interact. energy: -0.257 local terms energy: -85.457846 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -302.436492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.436492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.540725 (E_RNA) where: Base-Base interactions energy: -217.863 where: short stacking energy: -88.384 Base-Backbone interact. energy: -0.715 local terms energy: -83.962709 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -20.051 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: 7 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -290.834729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.834729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.893421 (E_RNA) where: Base-Base interactions energy: -211.260 where: short stacking energy: -82.830 Base-Backbone interact. energy: -1.128 local terms energy: -78.506040 where: bonds (distance) C4'-P energy: -10.329 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -21.418 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: 1 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -289.022397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.022397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.239698 (E_RNA) where: Base-Base interactions energy: -198.094 where: short stacking energy: -71.115 Base-Backbone interact. energy: -0.592 local terms energy: -90.553660 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -17.207 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: 3 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -278.292307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.292307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.522542 (E_RNA) where: Base-Base interactions energy: -199.856 where: short stacking energy: -76.823 Base-Backbone interact. energy: -0.209 local terms energy: -78.457064 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -19.018 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: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -252.061465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.061465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.806332 (E_RNA) where: Base-Base interactions energy: -172.980 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.382 local terms energy: -79.443959 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -330.998294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.998294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.099878 (E_RNA) where: Base-Base interactions energy: -241.070 where: short stacking energy: -96.703 Base-Backbone interact. energy: 0.078 local terms energy: -90.107925 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -327.693464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.693464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.790660 (E_RNA) where: Base-Base interactions energy: -225.926 where: short stacking energy: -93.033 Base-Backbone interact. energy: -0.721 local terms energy: -101.143673 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -310.247069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.247069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.409108 (E_RNA) where: Base-Base interactions energy: -221.062 where: short stacking energy: -91.784 Base-Backbone interact. energy: -0.008 local terms energy: -89.338473 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -22.707 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: 430 Temperature: 1.092857 Total energy: -305.308553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.308553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.518173 (E_RNA) where: Base-Base interactions energy: -221.579 where: short stacking energy: -90.851 Base-Backbone interact. energy: -0.577 local terms energy: -83.362931 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -281.346955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.346955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.462914 (E_RNA) where: Base-Base interactions energy: -196.578 where: short stacking energy: -71.814 Base-Backbone interact. energy: -0.254 local terms energy: -84.630996 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -20.087 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: 1 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -302.450195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.450195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.747328 (E_RNA) where: Base-Base interactions energy: -219.121 where: short stacking energy: -82.895 Base-Backbone interact. energy: -0.451 local terms energy: -83.175306 where: bonds (distance) C4'-P energy: -8.817 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -23.635 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: 4 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -259.789819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.789819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.827244 (E_RNA) where: Base-Base interactions energy: -190.703 where: short stacking energy: -69.819 Base-Backbone interact. energy: 2.354 local terms energy: -71.478665 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -270.668201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.668201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.007876 (E_RNA) where: Base-Base interactions energy: -194.758 where: short stacking energy: -72.440 Base-Backbone interact. energy: -0.381 local terms energy: -75.869519 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -20.163 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: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -345.119566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.119566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.247083 (E_RNA) where: Base-Base interactions energy: -246.960 where: short stacking energy: -102.439 Base-Backbone interact. energy: -0.554 local terms energy: -97.732844 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -320.192900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.192900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.329323 (E_RNA) where: Base-Base interactions energy: -224.412 where: short stacking energy: -93.166 Base-Backbone interact. energy: -1.103 local terms energy: -94.813565 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -22.291 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: 431 Temperature: 1.028571 Total energy: -311.567328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.567328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.578111 (E_RNA) where: Base-Base interactions energy: -225.814 where: short stacking energy: -81.246 Base-Backbone interact. energy: -1.511 local terms energy: -84.252798 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -297.233169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.233169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.485117 (E_RNA) where: Base-Base interactions energy: -214.182 where: short stacking energy: -81.861 Base-Backbone interact. energy: -0.424 local terms energy: -82.879293 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -10.809 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -22.317 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: 431 Temperature: 1.157143 Total energy: -287.331015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.331015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.371253 (E_RNA) where: Base-Base interactions energy: -202.395 where: short stacking energy: -73.664 Base-Backbone interact. energy: -0.329 local terms energy: -84.647378 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -17.870 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: 431 Temperature: 1.221429 Total energy: -275.339299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.339299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.630150 (E_RNA) where: Base-Base interactions energy: -198.165 where: short stacking energy: -77.362 Base-Backbone interact. energy: -0.514 local terms energy: -76.951244 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -20.894 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: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -285.588114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.588114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.792311 (E_RNA) where: Base-Base interactions energy: -204.073 where: short stacking energy: -78.309 Base-Backbone interact. energy: -0.833 local terms energy: -80.886854 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -23.936 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: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -278.490137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.490137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.614188 (E_RNA) where: Base-Base interactions energy: -202.389 where: short stacking energy: -80.213 Base-Backbone interact. energy: 0.584 local terms energy: -76.809036 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -334.590315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.590315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.636677 (E_RNA) where: Base-Base interactions energy: -239.545 where: short stacking energy: -98.328 Base-Backbone interact. energy: -0.535 local terms energy: -94.556273 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -23.826 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: 6 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -323.704714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.704714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.926635 (E_RNA) where: Base-Base interactions energy: -233.606 where: short stacking energy: -89.382 Base-Backbone interact. energy: -0.477 local terms energy: -89.843989 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -314.247301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.247301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.274747 (E_RNA) where: Base-Base interactions energy: -227.374 where: short stacking energy: -89.998 Base-Backbone interact. energy: -0.355 local terms energy: -86.545067 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -22.680 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: 5 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -311.053793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.053793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.135444 (E_RNA) where: Base-Base interactions energy: -225.839 where: short stacking energy: -88.732 Base-Backbone interact. energy: -0.724 local terms energy: -84.571848 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -22.560 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: 432 Temperature: 1.157143 Total energy: -303.524912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.524912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.577142 (E_RNA) where: Base-Base interactions energy: -215.614 where: short stacking energy: -85.961 Base-Backbone interact. energy: -0.711 local terms energy: -87.252525 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -25.053 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: 432 Temperature: 1.221429 Total energy: -262.278585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.278585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.375440 (E_RNA) where: Base-Base interactions energy: -194.206 where: short stacking energy: -67.082 Base-Backbone interact. energy: -1.870 local terms energy: -66.299182 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -10.971 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -276.315505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.315505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.031683 (E_RNA) where: Base-Base interactions energy: -185.291 where: short stacking energy: -73.226 Base-Backbone interact. energy: -0.500 local terms energy: -91.241064 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -272.323680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.323680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.988714 (E_RNA) where: Base-Base interactions energy: -201.870 where: short stacking energy: -90.186 Base-Backbone interact. energy: -0.218 local terms energy: -70.901130 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.665 (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: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -344.549541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.549541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.641884 (E_RNA) where: Base-Base interactions energy: -248.712 where: short stacking energy: -97.402 Base-Backbone interact. energy: 0.189 local terms energy: -96.118057 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -21.392 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: 2 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -314.556432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.556432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.604572 (E_RNA) where: Base-Base interactions energy: -217.045 where: short stacking energy: -91.005 Base-Backbone interact. energy: -0.645 local terms energy: -96.914109 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -22.224 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: 6 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -307.394994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.394994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.484274 (E_RNA) where: Base-Base interactions energy: -216.101 where: short stacking energy: -82.493 Base-Backbone interact. energy: -0.940 local terms energy: -90.443667 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -23.658 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: 7 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -310.633810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.633810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.699208 (E_RNA) where: Base-Base interactions energy: -222.026 where: short stacking energy: -87.634 Base-Backbone interact. energy: -0.448 local terms energy: -88.224534 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -317.736671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.736671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.875821 (E_RNA) where: Base-Base interactions energy: -227.688 where: short stacking energy: -85.227 Base-Backbone interact. energy: -0.487 local terms energy: -89.700754 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -274.121182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.121182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.147298 (E_RNA) where: Base-Base interactions energy: -205.904 where: short stacking energy: -75.685 Base-Backbone interact. energy: 2.110 local terms energy: -70.353417 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -2.309 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -281.128698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.128698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.477564 (E_RNA) where: Base-Base interactions energy: -205.966 where: short stacking energy: -84.471 Base-Backbone interact. energy: -0.155 local terms energy: -75.356792 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -20.591 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: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -269.884253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.884253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.139635 (E_RNA) where: Base-Base interactions energy: -191.594 where: short stacking energy: -72.683 Base-Backbone interact. energy: -0.971 local terms energy: -77.574917 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -15.903 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: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -342.988730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.988730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.114263 (E_RNA) where: Base-Base interactions energy: -252.951 where: short stacking energy: -95.908 Base-Backbone interact. energy: -0.387 local terms energy: -89.776438 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -22.279 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: 2 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -319.669184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.669184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.872312 (E_RNA) where: Base-Base interactions energy: -232.794 where: short stacking energy: -89.416 Base-Backbone interact. energy: 1.170 local terms energy: -88.248631 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -326.245899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.245899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.670342 (E_RNA) where: Base-Base interactions energy: -229.147 where: short stacking energy: -101.835 Base-Backbone interact. energy: -0.778 local terms energy: -96.745239 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -287.782721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.782721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.818436 (E_RNA) where: Base-Base interactions energy: -212.135 where: short stacking energy: -78.290 Base-Backbone interact. energy: -0.232 local terms energy: -75.451536 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -15.794 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: 5 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -324.358203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.358203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.435721 (E_RNA) where: Base-Base interactions energy: -224.827 where: short stacking energy: -88.438 Base-Backbone interact. energy: -0.822 local terms energy: -98.786878 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -25.845 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: 4 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -265.923992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.923992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.113692 (E_RNA) where: Base-Base interactions energy: -195.787 where: short stacking energy: -64.474 Base-Backbone interact. energy: -0.347 local terms energy: -69.979931 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -255.761232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.761232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.150450 (E_RNA) where: Base-Base interactions energy: -196.908 where: short stacking energy: -70.500 Base-Backbone interact. energy: -0.476 local terms energy: -58.766505 where: bonds (distance) C4'-P energy: -4.929 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -13.543 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: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -274.963443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.963443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.070606 (E_RNA) where: Base-Base interactions energy: -192.972 where: short stacking energy: -66.456 Base-Backbone interact. energy: -1.069 local terms energy: -81.029325 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -349.203006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.203006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.209701 (E_RNA) where: Base-Base interactions energy: -254.183 where: short stacking energy: -100.092 Base-Backbone interact. energy: -0.734 local terms energy: -94.292798 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -321.992001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.992001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.008536 (E_RNA) where: Base-Base interactions energy: -237.204 where: short stacking energy: -87.480 Base-Backbone interact. energy: -0.748 local terms energy: -84.056432 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -316.751091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.751091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.868205 (E_RNA) where: Base-Base interactions energy: -228.865 where: short stacking energy: -89.842 Base-Backbone interact. energy: -1.012 local terms energy: -86.990885 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -19.810 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: 435 Temperature: 1.092857 Total energy: -318.462133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.462133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.788290 (E_RNA) where: Base-Base interactions energy: -227.316 where: short stacking energy: -90.819 Base-Backbone interact. energy: -0.189 local terms energy: -91.283311 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -20.658 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: 7 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -300.869189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.869189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.869189 (E_RNA) where: Base-Base interactions energy: -215.228 where: short stacking energy: -85.149 Base-Backbone interact. energy: -0.140 local terms energy: -85.500887 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -278.365536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.365536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.434953 (E_RNA) where: Base-Base interactions energy: -202.390 where: short stacking energy: -82.767 Base-Backbone interact. energy: -0.540 local terms energy: -75.504452 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -274.710701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.710701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.014538 (E_RNA) where: Base-Base interactions energy: -207.274 where: short stacking energy: -85.403 Base-Backbone interact. energy: -0.689 local terms energy: -67.051339 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: -17.828 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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -265.200754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.200754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.571927 (E_RNA) where: Base-Base interactions energy: -194.422 where: short stacking energy: -64.831 Base-Backbone interact. energy: 2.303 local terms energy: -73.453587 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -14.690 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: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -326.096015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.096015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.192377 (E_RNA) where: Base-Base interactions energy: -236.874 where: short stacking energy: -96.206 Base-Backbone interact. energy: -0.400 local terms energy: -88.917879 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -24.308 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: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -337.945368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.945368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.068993 (E_RNA) where: Base-Base interactions energy: -241.964 where: short stacking energy: -103.094 Base-Backbone interact. energy: -0.488 local terms energy: -95.617068 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -22.928 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: 5 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -319.234878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.234878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.275169 (E_RNA) where: Base-Base interactions energy: -232.302 where: short stacking energy: -93.887 Base-Backbone interact. energy: -0.620 local terms energy: -86.353660 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -19.709 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: 2 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -305.471406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.471406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.851090 (E_RNA) where: Base-Base interactions energy: -228.942 where: short stacking energy: -91.155 Base-Backbone interact. energy: -0.602 local terms energy: -76.307095 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -295.246153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.246153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.443826 (E_RNA) where: Base-Base interactions energy: -208.167 where: short stacking energy: -78.582 Base-Backbone interact. energy: -0.533 local terms energy: -86.743383 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -305.886375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.886375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.102050 (E_RNA) where: Base-Base interactions energy: -218.248 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.124 local terms energy: -87.729951 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -265.240624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.240624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.565398 (E_RNA) where: Base-Base interactions energy: -193.311 where: short stacking energy: -69.703 Base-Backbone interact. energy: -0.315 local terms energy: -71.939070 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -16.963 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: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -262.921778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.921778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.978822 (E_RNA) where: Base-Base interactions energy: -192.746 where: short stacking energy: -69.524 Base-Backbone interact. energy: -1.237 local terms energy: -68.996154 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -334.752412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.752412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.774562 (E_RNA) where: Base-Base interactions energy: -240.539 where: short stacking energy: -94.722 Base-Backbone interact. energy: -0.739 local terms energy: -93.496687 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -25.796 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: 437 Temperature: 0.964286 Total energy: -330.270850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.270850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.303225 (E_RNA) where: Base-Base interactions energy: -236.297 where: short stacking energy: -89.086 Base-Backbone interact. energy: -0.496 local terms energy: -93.510474 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -20.953 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: 8 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -322.021695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.021695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.299688 (E_RNA) where: Base-Base interactions energy: -235.614 where: short stacking energy: -88.599 Base-Backbone interact. energy: -0.562 local terms energy: -86.123892 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -293.636283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.636283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.739625 (E_RNA) where: Base-Base interactions energy: -211.480 where: short stacking energy: -76.688 Base-Backbone interact. energy: 0.966 local terms energy: -83.225298 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -14.788 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: 2 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -300.941744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.941744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.091289 (E_RNA) where: Base-Base interactions energy: -220.313 where: short stacking energy: -85.294 Base-Backbone interact. energy: -0.641 local terms energy: -80.136729 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -19.789 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: 3 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -281.307941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.307941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.593499 (E_RNA) where: Base-Base interactions energy: -209.825 where: short stacking energy: -72.252 Base-Backbone interact. energy: -2.451 local terms energy: -69.317466 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -263.494054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.494054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.691586 (E_RNA) where: Base-Base interactions energy: -200.822 where: short stacking energy: -75.186 Base-Backbone interact. energy: -1.145 local terms energy: -61.724067 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -263.653048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.653048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.220243 (E_RNA) where: Base-Base interactions energy: -182.118 where: short stacking energy: -72.724 Base-Backbone interact. energy: 3.848 local terms energy: -85.950827 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -338.741583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.741583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.749732 (E_RNA) where: Base-Base interactions energy: -245.077 where: short stacking energy: -94.316 Base-Backbone interact. energy: -0.370 local terms energy: -93.303119 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -321.048365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.048365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.127683 (E_RNA) where: Base-Base interactions energy: -225.060 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.623 local terms energy: -95.444486 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -326.597601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.597601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.597601 (E_RNA) where: Base-Base interactions energy: -230.499 where: short stacking energy: -91.138 Base-Backbone interact. energy: -0.938 local terms energy: -95.161127 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -302.092342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.092342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.223947 (E_RNA) where: Base-Base interactions energy: -214.472 where: short stacking energy: -74.697 Base-Backbone interact. energy: -1.227 local terms energy: -86.525261 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -283.183328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.183328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.283914 (E_RNA) where: Base-Base interactions energy: -205.028 where: short stacking energy: -70.968 Base-Backbone interact. energy: -1.279 local terms energy: -76.977470 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -17.729 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: 2 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -310.021597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.021597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.084683 (E_RNA) where: Base-Base interactions energy: -221.622 where: short stacking energy: -89.678 Base-Backbone interact. energy: 0.035 local terms energy: -88.497794 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -21.761 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: 4 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -277.145927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.145927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.302187 (E_RNA) where: Base-Base interactions energy: -201.041 where: short stacking energy: -72.776 Base-Backbone interact. energy: -0.295 local terms energy: -75.965687 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -14.792 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: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -265.371911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.371911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.873187 (E_RNA) where: Base-Base interactions energy: -191.961 where: short stacking energy: -73.948 Base-Backbone interact. energy: 0.277 local terms energy: -74.190057 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -16.575 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -341.556281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.556281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.614833 (E_RNA) where: Base-Base interactions energy: -241.252 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.221 local terms energy: -100.141608 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -24.958 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: 439 Temperature: 0.964286 Total energy: -335.951382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.951382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.003999 (E_RNA) where: Base-Base interactions energy: -245.833 where: short stacking energy: -92.075 Base-Backbone interact. energy: -0.225 local terms energy: -89.945020 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -320.019190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.019190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.179324 (E_RNA) where: Base-Base interactions energy: -225.968 where: short stacking energy: -95.976 Base-Backbone interact. energy: -0.468 local terms energy: -93.743675 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -290.301545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.301545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.503792 (E_RNA) where: Base-Base interactions energy: -206.996 where: short stacking energy: -74.099 Base-Backbone interact. energy: -1.263 local terms energy: -82.244418 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -16.606 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: 1 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -286.660303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.660303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.095886 (E_RNA) where: Base-Base interactions energy: -214.329 where: short stacking energy: -74.445 Base-Backbone interact. energy: -0.887 local terms energy: -71.879973 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -300.030696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.030696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.099119 (E_RNA) where: Base-Base interactions energy: -213.000 where: short stacking energy: -80.688 Base-Backbone interact. energy: -0.150 local terms energy: -86.948398 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -19.500 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: 2 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -295.922366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.922366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.295344 (E_RNA) where: Base-Base interactions energy: -207.854 where: short stacking energy: -78.681 Base-Backbone interact. energy: -0.772 local terms energy: -87.668970 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -21.571 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: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -271.982333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.982333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.089770 (E_RNA) where: Base-Base interactions energy: -195.549 where: short stacking energy: -74.366 Base-Backbone interact. energy: 0.389 local terms energy: -76.929140 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -16.644 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -346.435440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.435440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.435440 (E_RNA) where: Base-Base interactions energy: -246.649 where: short stacking energy: -97.476 Base-Backbone interact. energy: 0.623 local terms energy: -100.408960 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -332.769972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.769972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.830373 (E_RNA) where: Base-Base interactions energy: -238.110 where: short stacking energy: -102.115 Base-Backbone interact. energy: -0.264 local terms energy: -94.456561 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -24.956 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: 440 Temperature: 1.028571 Total energy: -326.578291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.578291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.678390 (E_RNA) where: Base-Base interactions energy: -230.467 where: short stacking energy: -87.168 Base-Backbone interact. energy: -0.503 local terms energy: -95.707855 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -21.338 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: 3 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -306.711385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.711385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.820346 (E_RNA) where: Base-Base interactions energy: -225.241 where: short stacking energy: -79.843 Base-Backbone interact. energy: -1.230 local terms energy: -80.348823 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -11.310 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -19.740 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: 4 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -309.962743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.962743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.190126 (E_RNA) where: Base-Base interactions energy: -222.221 where: short stacking energy: -86.168 Base-Backbone interact. energy: 0.092 local terms energy: -88.060291 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -22.129 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: 1 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -282.160979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.160979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.397192 (E_RNA) where: Base-Base interactions energy: -210.562 where: short stacking energy: -88.965 Base-Backbone interact. energy: -0.460 local terms energy: -71.374649 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -287.719648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.719648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.964104 (E_RNA) where: Base-Base interactions energy: -209.636 where: short stacking energy: -85.747 Base-Backbone interact. energy: 0.967 local terms energy: -79.294989 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -23.237 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: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -278.616249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.616249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.180529 (E_RNA) where: Base-Base interactions energy: -198.431 where: short stacking energy: -81.977 Base-Backbone interact. energy: -1.064 local terms energy: -79.685616 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -11.421 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -340.218412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.218412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.373014 (E_RNA) where: Base-Base interactions energy: -249.126 where: short stacking energy: -94.472 Base-Backbone interact. energy: -0.321 local terms energy: -90.926221 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -22.934 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: 441 Temperature: 0.964286 Total energy: -326.780280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.780280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.908414 (E_RNA) where: Base-Base interactions energy: -230.426 where: short stacking energy: -87.495 Base-Backbone interact. energy: -1.108 local terms energy: -95.374678 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -20.756 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: 6 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -318.521295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.521295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.662759 (E_RNA) where: Base-Base interactions energy: -237.288 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.748 local terms energy: -80.627054 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -22.694 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: 3 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -305.498517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.498517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.573034 (E_RNA) where: Base-Base interactions energy: -220.951 where: short stacking energy: -80.635 Base-Backbone interact. energy: -0.581 local terms energy: -84.040543 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -307.571541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.571541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.776560 (E_RNA) where: Base-Base interactions energy: -222.894 where: short stacking energy: -92.630 Base-Backbone interact. energy: 2.737 local terms energy: -87.618700 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -295.318457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.318457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.551098 (E_RNA) where: Base-Base interactions energy: -213.808 where: short stacking energy: -85.919 Base-Backbone interact. energy: -0.579 local terms energy: -81.163747 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -269.709119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.709119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.874162 (E_RNA) where: Base-Base interactions energy: -192.191 where: short stacking energy: -72.776 Base-Backbone interact. energy: 3.265 local terms energy: -80.947838 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -21.795 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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -267.405011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.405011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.623088 (E_RNA) where: Base-Base interactions energy: -190.459 where: short stacking energy: -67.351 Base-Backbone interact. energy: -1.114 local terms energy: -76.050211 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -343.160234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.160234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.190519 (E_RNA) where: Base-Base interactions energy: -245.619 where: short stacking energy: -88.894 Base-Backbone interact. energy: -0.184 local terms energy: -97.387666 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -23.842 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: 442 Temperature: 0.964286 Total energy: -341.417269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.417269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.425199 (E_RNA) where: Base-Base interactions energy: -248.851 where: short stacking energy: -100.956 Base-Backbone interact. energy: -0.965 local terms energy: -91.609487 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -308.355379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.355379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.384087 (E_RNA) where: Base-Base interactions energy: -217.633 where: short stacking energy: -84.471 Base-Backbone interact. energy: -0.397 local terms energy: -90.354065 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -22.089 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: 3 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -294.452960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.452960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.520734 (E_RNA) where: Base-Base interactions energy: -215.001 where: short stacking energy: -86.951 Base-Backbone interact. energy: 1.296 local terms energy: -80.815654 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -22.634 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: 2 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -304.974273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.974273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.234708 (E_RNA) where: Base-Base interactions energy: -225.112 where: short stacking energy: -91.515 Base-Backbone interact. energy: -0.635 local terms energy: -79.487538 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -22.007 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: 4 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -300.791362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.791362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.858568 (E_RNA) where: Base-Base interactions energy: -213.832 where: short stacking energy: -77.438 Base-Backbone interact. energy: 1.046 local terms energy: -88.072868 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -262.805341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.805341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.421120 (E_RNA) where: Base-Base interactions energy: -192.720 where: short stacking energy: -68.881 Base-Backbone interact. energy: -0.442 local terms energy: -70.258861 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -12.593 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -260.440630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.440630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.678662 (E_RNA) where: Base-Base interactions energy: -193.398 where: short stacking energy: -70.342 Base-Backbone interact. energy: 0.183 local terms energy: -67.463286 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -18.357 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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -345.095588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.095588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.152557 (E_RNA) where: Base-Base interactions energy: -250.670 where: short stacking energy: -102.562 Base-Backbone interact. energy: -0.312 local terms energy: -94.170248 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -22.681 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: 8 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -341.990930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.990930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.990930 (E_RNA) where: Base-Base interactions energy: -248.956 where: short stacking energy: -92.970 Base-Backbone interact. energy: -0.669 local terms energy: -92.366012 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -315.163234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.163234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.202188 (E_RNA) where: Base-Base interactions energy: -230.052 where: short stacking energy: -88.252 Base-Backbone interact. energy: 0.525 local terms energy: -85.675952 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -23.627 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: 2 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -301.417174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.417174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.466157 (E_RNA) where: Base-Base interactions energy: -209.437 where: short stacking energy: -78.270 Base-Backbone interact. energy: -0.817 local terms energy: -91.212770 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -20.894 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: 443 Temperature: 1.157143 Total energy: -307.040126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.040126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.233880 (E_RNA) where: Base-Base interactions energy: -220.000 where: short stacking energy: -89.596 Base-Backbone interact. energy: -0.115 local terms energy: -87.119362 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -327.357012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.357012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.444834 (E_RNA) where: Base-Base interactions energy: -236.333 where: short stacking energy: -99.399 Base-Backbone interact. energy: 1.684 local terms energy: -92.796010 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -25.835 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: 7 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -286.138053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.138053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.558369 (E_RNA) where: Base-Base interactions energy: -203.061 where: short stacking energy: -75.834 Base-Backbone interact. energy: -0.234 local terms energy: -83.263262 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -19.066 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -268.130789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.130789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.239624 (E_RNA) where: Base-Base interactions energy: -194.188 where: short stacking energy: -63.095 Base-Backbone interact. energy: 0.611 local terms energy: -74.662748 where: bonds (distance) C4'-P energy: -5.628 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -18.267 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: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -344.333228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.333228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.396217 (E_RNA) where: Base-Base interactions energy: -255.728 where: short stacking energy: -99.928 Base-Backbone interact. energy: -0.217 local terms energy: -88.452106 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -21.958 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: 5 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -343.085596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.085596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.096322 (E_RNA) where: Base-Base interactions energy: -241.690 where: short stacking energy: -101.312 Base-Backbone interact. energy: -0.348 local terms energy: -101.058125 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -24.833 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: 444 Temperature: 1.028571 Total energy: -316.791452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.791452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.253431 (E_RNA) where: Base-Base interactions energy: -222.404 where: short stacking energy: -90.572 Base-Backbone interact. energy: -0.472 local terms energy: -94.377638 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -23.983 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: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -305.063236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.063236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.063236 (E_RNA) where: Base-Base interactions energy: -217.688 where: short stacking energy: -80.323 Base-Backbone interact. energy: 0.750 local terms energy: -88.125184 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -324.733888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.733888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.838583 (E_RNA) where: Base-Base interactions energy: -233.664 where: short stacking energy: -100.650 Base-Backbone interact. energy: -0.435 local terms energy: -90.738991 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -26.422 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: 444 Temperature: 1.221429 Total energy: -295.679232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.679232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.741947 (E_RNA) where: Base-Base interactions energy: -210.313 where: short stacking energy: -86.001 Base-Backbone interact. energy: -0.831 local terms energy: -84.597686 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -273.516728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.516728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.632859 (E_RNA) where: Base-Base interactions energy: -190.631 where: short stacking energy: -73.007 Base-Backbone interact. energy: -0.265 local terms energy: -82.736306 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -16.437 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -258.368420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.368420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.448228 (E_RNA) where: Base-Base interactions energy: -198.085 where: short stacking energy: -71.287 Base-Backbone interact. energy: -1.154 local terms energy: -59.209890 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -10.421 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: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -341.562987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.562987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.729954 (E_RNA) where: Base-Base interactions energy: -245.199 where: short stacking energy: -98.565 Base-Backbone interact. energy: -0.297 local terms energy: -96.233774 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -330.817008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.817008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.901429 (E_RNA) where: Base-Base interactions energy: -230.102 where: short stacking energy: -90.662 Base-Backbone interact. energy: 0.851 local terms energy: -101.650658 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -23.147 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: 6 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -326.810107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.810107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.983964 (E_RNA) where: Base-Base interactions energy: -229.721 where: short stacking energy: -94.622 Base-Backbone interact. energy: -0.449 local terms energy: -96.813802 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -28.171 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: 4 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -322.451031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.451031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.647604 (E_RNA) where: Base-Base interactions energy: -226.672 where: short stacking energy: -86.733 Base-Backbone interact. energy: -0.276 local terms energy: -95.699112 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -24.447 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: 2 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -307.005290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.005290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.103734 (E_RNA) where: Base-Base interactions energy: -219.222 where: short stacking energy: -80.348 Base-Backbone interact. energy: -0.455 local terms energy: -87.426873 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -22.162 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: 7 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -273.020245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.020245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.020245 (E_RNA) where: Base-Base interactions energy: -198.004 where: short stacking energy: -72.940 Base-Backbone interact. energy: -1.518 local terms energy: -73.498119 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -286.069113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.069113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.202450 (E_RNA) where: Base-Base interactions energy: -212.514 where: short stacking energy: -74.191 Base-Backbone interact. energy: -0.423 local terms energy: -73.265471 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -16.868 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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -271.110071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.110071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.302553 (E_RNA) where: Base-Base interactions energy: -187.933 where: short stacking energy: -76.511 Base-Backbone interact. energy: -1.402 local terms energy: -81.968304 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -327.126717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.126717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.232775 (E_RNA) where: Base-Base interactions energy: -238.246 where: short stacking energy: -89.973 Base-Backbone interact. energy: 2.772 local terms energy: -91.758930 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -23.406 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: 8 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -321.822415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.822415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.861534 (E_RNA) where: Base-Base interactions energy: -238.423 where: short stacking energy: -92.021 Base-Backbone interact. energy: -0.416 local terms energy: -83.023120 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -325.959275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.959275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.073655 (E_RNA) where: Base-Base interactions energy: -227.910 where: short stacking energy: -88.443 Base-Backbone interact. energy: 0.455 local terms energy: -98.618270 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -24.646 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: 446 Temperature: 1.092857 Total energy: -329.462960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.462960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.631429 (E_RNA) where: Base-Base interactions energy: -232.775 where: short stacking energy: -94.055 Base-Backbone interact. energy: -0.228 local terms energy: -96.628445 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -27.566 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: 2 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -299.197400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.197400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.459818 (E_RNA) where: Base-Base interactions energy: -211.591 where: short stacking energy: -83.359 Base-Backbone interact. energy: -0.414 local terms energy: -87.455290 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -269.637688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.637688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.812400 (E_RNA) where: Base-Base interactions energy: -197.996 where: short stacking energy: -78.393 Base-Backbone interact. energy: -0.760 local terms energy: -71.056056 where: bonds (distance) C4'-P energy: -4.705 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -14.788 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: 446 Temperature: 1.285714 Total energy: -293.728615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.728615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.944867 (E_RNA) where: Base-Base interactions energy: -215.617 where: short stacking energy: -77.579 Base-Backbone interact. energy: -1.336 local terms energy: -76.991441 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -269.823658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.823658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.321383 (E_RNA) where: Base-Base interactions energy: -197.369 where: short stacking energy: -77.612 Base-Backbone interact. energy: -0.765 local terms energy: -72.187266 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -15.508 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -320.015876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.015876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.052298 (E_RNA) where: Base-Base interactions energy: -226.784 where: short stacking energy: -86.585 Base-Backbone interact. energy: -0.357 local terms energy: -92.910970 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -20.204 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: 6 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -322.412681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.412681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.570238 (E_RNA) where: Base-Base interactions energy: -227.317 where: short stacking energy: -90.757 Base-Backbone interact. energy: -0.879 local terms energy: -94.374655 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -338.823708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.823708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.853744 (E_RNA) where: Base-Base interactions energy: -240.991 where: short stacking energy: -94.925 Base-Backbone interact. energy: -1.192 local terms energy: -96.670967 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -22.076 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: 2 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -304.063123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.063123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.092224 (E_RNA) where: Base-Base interactions energy: -216.235 where: short stacking energy: -83.904 Base-Backbone interact. energy: -0.432 local terms energy: -87.425500 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -17.490 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: 447 Temperature: 1.157143 Total energy: -325.257254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.257254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.349587 (E_RNA) where: Base-Base interactions energy: -231.440 where: short stacking energy: -97.420 Base-Backbone interact. energy: 1.120 local terms energy: -95.029990 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -269.776931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.776931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.850458 (E_RNA) where: Base-Base interactions energy: -189.363 where: short stacking energy: -71.472 Base-Backbone interact. energy: 0.112 local terms energy: -80.598731 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -15.457 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: 447 Temperature: 1.285714 Total energy: -291.639943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.639943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.817949 (E_RNA) where: Base-Base interactions energy: -205.214 where: short stacking energy: -74.968 Base-Backbone interact. energy: -0.561 local terms energy: -86.042165 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -256.155036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.155036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.288364 (E_RNA) where: Base-Base interactions energy: -192.572 where: short stacking energy: -75.819 Base-Backbone interact. energy: -1.342 local terms energy: -70.373966 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -8.799 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -340.874359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.874359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.956515 (E_RNA) where: Base-Base interactions energy: -242.328 where: short stacking energy: -96.195 Base-Backbone interact. energy: 0.133 local terms energy: -98.761739 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -25.345 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: 5 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -327.317354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.317354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.476509 (E_RNA) where: Base-Base interactions energy: -227.435 where: short stacking energy: -92.112 Base-Backbone interact. energy: -1.129 local terms energy: -98.912560 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -24.950 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: 448 Temperature: 1.028571 Total energy: -332.871811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.871811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.964895 (E_RNA) where: Base-Base interactions energy: -240.973 where: short stacking energy: -98.329 Base-Backbone interact. energy: -0.403 local terms energy: -91.588682 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -23.507 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: 2 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -289.780011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.780011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.137585 (E_RNA) where: Base-Base interactions energy: -217.156 where: short stacking energy: -75.925 Base-Backbone interact. energy: -0.524 local terms energy: -72.458502 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -321.976096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.976096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.172308 (E_RNA) where: Base-Base interactions energy: -226.788 where: short stacking energy: -88.722 Base-Backbone interact. energy: 0.176 local terms energy: -95.560352 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -18.731 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: 448 Temperature: 1.221429 Total energy: -280.328253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.328253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.570461 (E_RNA) where: Base-Base interactions energy: -198.227 where: short stacking energy: -69.705 Base-Backbone interact. energy: 0.020 local terms energy: -82.364136 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -15.166 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: 1 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -291.477976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.477976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.638506 (E_RNA) where: Base-Base interactions energy: -213.686 where: short stacking energy: -85.055 Base-Backbone interact. energy: -0.246 local terms energy: -77.706647 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -5.187 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -265.815425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.815425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.096255 (E_RNA) where: Base-Base interactions energy: -189.131 where: short stacking energy: -78.780 Base-Backbone interact. energy: -0.293 local terms energy: -76.671950 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -21.458 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: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -342.248838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.248838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.350885 (E_RNA) where: Base-Base interactions energy: -243.789 where: short stacking energy: -100.226 Base-Backbone interact. energy: -0.621 local terms energy: -97.941119 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -330.391597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.391597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.460913 (E_RNA) where: Base-Base interactions energy: -239.033 where: short stacking energy: -93.636 Base-Backbone interact. energy: -1.123 local terms energy: -90.305404 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -21.600 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: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -327.480636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.480636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.499983 (E_RNA) where: Base-Base interactions energy: -228.576 where: short stacking energy: -93.978 Base-Backbone interact. energy: -0.472 local terms energy: -98.452448 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -24.649 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: 449 Temperature: 1.092857 Total energy: -314.530511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.530511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.766845 (E_RNA) where: Base-Base interactions energy: -221.565 where: short stacking energy: -97.933 Base-Backbone interact. energy: 1.922 local terms energy: -95.123558 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -290.174026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.174026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.438093 (E_RNA) where: Base-Base interactions energy: -205.831 where: short stacking energy: -77.189 Base-Backbone interact. energy: 1.578 local terms energy: -86.185197 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -22.631 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: 1 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -299.578757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.578757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.767403 (E_RNA) where: Base-Base interactions energy: -223.092 where: short stacking energy: -89.826 Base-Backbone interact. energy: -0.234 local terms energy: -76.441551 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -279.407776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.407776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.551202 (E_RNA) where: Base-Base interactions energy: -195.423 where: short stacking energy: -76.106 Base-Backbone interact. energy: 0.010 local terms energy: -84.138167 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -16.635 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -280.286906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.286906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.608751 (E_RNA) where: Base-Base interactions energy: -206.608 where: short stacking energy: -77.471 Base-Backbone interact. energy: -1.042 local terms energy: -72.959344 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -20.758 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: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -337.336527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.336527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.336930 (E_RNA) where: Base-Base interactions energy: -244.090 where: short stacking energy: -93.289 Base-Backbone interact. energy: -0.665 local terms energy: -92.582784 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -328.419189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.419189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.558024 (E_RNA) where: Base-Base interactions energy: -240.367 where: short stacking energy: -93.959 Base-Backbone interact. energy: 1.895 local terms energy: -90.085570 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -20.111 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: 450 Temperature: 1.028571 Total energy: -329.737875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.737875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.857572 (E_RNA) where: Base-Base interactions energy: -240.571 where: short stacking energy: -97.872 Base-Backbone interact. energy: 1.128 local terms energy: -90.414746 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -316.803292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.803292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.069328 (E_RNA) where: Base-Base interactions energy: -222.026 where: short stacking energy: -90.788 Base-Backbone interact. energy: 0.924 local terms energy: -95.966775 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -24.806 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: 2 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -303.331461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.331461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.709192 (E_RNA) where: Base-Base interactions energy: -217.444 where: short stacking energy: -92.286 Base-Backbone interact. energy: 0.322 local terms energy: -86.587225 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -23.376 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: 450 Temperature: 1.221429 Total energy: -262.166130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.166130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.329756 (E_RNA) where: Base-Base interactions energy: -192.262 where: short stacking energy: -69.625 Base-Backbone interact. energy: -0.473 local terms energy: -69.595653 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -13.375 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: 3 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -286.204526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.204526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.337868 (E_RNA) where: Base-Base interactions energy: -210.151 where: short stacking energy: -74.277 Base-Backbone interact. energy: -0.594 local terms energy: -75.592840 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -20.793 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: 450 Temperature: 1.350000 Total energy: -281.334512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.334512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.664095 (E_RNA) where: Base-Base interactions energy: -204.974 where: short stacking energy: -79.364 Base-Backbone interact. energy: -0.481 local terms energy: -76.209438 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -17.685 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -335.857693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.857693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.977485 (E_RNA) where: Base-Base interactions energy: -243.024 where: short stacking energy: -98.962 Base-Backbone interact. energy: -0.748 local terms energy: -92.205565 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -22.886 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: 4 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -330.717901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.717901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.894649 (E_RNA) where: Base-Base interactions energy: -229.519 where: short stacking energy: -88.435 Base-Backbone interact. energy: 0.486 local terms energy: -101.861685 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -22.940 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: 8 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -320.757701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.757701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.955989 (E_RNA) where: Base-Base interactions energy: -231.684 where: short stacking energy: -90.593 Base-Backbone interact. energy: -0.715 local terms energy: -88.556574 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -308.636736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.636736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.692224 (E_RNA) where: Base-Base interactions energy: -221.275 where: short stacking energy: -90.603 Base-Backbone interact. energy: -0.700 local terms energy: -86.716996 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -292.518606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.518606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.689116 (E_RNA) where: Base-Base interactions energy: -205.437 where: short stacking energy: -74.342 Base-Backbone interact. energy: 0.108 local terms energy: -87.360739 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -18.316 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: 3 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -295.187500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.187500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.292184 (E_RNA) where: Base-Base interactions energy: -214.444 where: short stacking energy: -81.219 Base-Backbone interact. energy: -1.054 local terms energy: -79.794354 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -21.797 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: 1 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -256.363346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.363346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.452723 (E_RNA) where: Base-Base interactions energy: -188.357 where: short stacking energy: -70.625 Base-Backbone interact. energy: -0.537 local terms energy: -67.558554 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -8.931 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: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -268.680224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.680224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.048369 (E_RNA) where: Base-Base interactions energy: -195.459 where: short stacking energy: -78.731 Base-Backbone interact. energy: -0.398 local terms energy: -73.191383 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -19.794 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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -340.177460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.177460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.225183 (E_RNA) where: Base-Base interactions energy: -241.765 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.720 local terms energy: -97.740588 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -26.497 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: 452 Temperature: 0.964286 Total energy: -330.906535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.906535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.053009 (E_RNA) where: Base-Base interactions energy: -240.090 where: short stacking energy: -93.162 Base-Backbone interact. energy: 1.245 local terms energy: -92.207405 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -309.021147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.021147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.142303 (E_RNA) where: Base-Base interactions energy: -224.901 where: short stacking energy: -82.281 Base-Backbone interact. energy: 2.428 local terms energy: -86.668671 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -21.540 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: 2 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -305.972417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.972417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.218209 (E_RNA) where: Base-Base interactions energy: -214.649 where: short stacking energy: -88.444 Base-Backbone interact. energy: -0.432 local terms energy: -91.136848 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -20.383 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: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -286.218252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.218252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.267292 (E_RNA) where: Base-Base interactions energy: -206.526 where: short stacking energy: -74.942 Base-Backbone interact. energy: -0.528 local terms energy: -79.212905 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -18.883 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: 5 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -305.846251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.846251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.893813 (E_RNA) where: Base-Base interactions energy: -213.803 where: short stacking energy: -82.595 Base-Backbone interact. energy: -0.529 local terms energy: -91.561678 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -22.048 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: 7 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -265.754532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.754532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.811181 (E_RNA) where: Base-Base interactions energy: -198.024 where: short stacking energy: -68.441 Base-Backbone interact. energy: -1.897 local terms energy: -65.890750 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -10.706 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -16.111 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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -259.082156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.082156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.321830 (E_RNA) where: Base-Base interactions energy: -178.901 where: short stacking energy: -72.926 Base-Backbone interact. energy: -0.966 local terms energy: -79.454408 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -342.199828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.199828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.221709 (E_RNA) where: Base-Base interactions energy: -245.178 where: short stacking energy: -90.926 Base-Backbone interact. energy: -0.933 local terms energy: -96.110811 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -22.491 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: 453 Temperature: 0.964286 Total energy: -332.904412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.904412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.011706 (E_RNA) where: Base-Base interactions energy: -238.826 where: short stacking energy: -99.564 Base-Backbone interact. energy: -0.301 local terms energy: -93.884488 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -11.167 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -24.825 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -306.445798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.445798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.744482 (E_RNA) where: Base-Base interactions energy: -219.096 where: short stacking energy: -85.927 Base-Backbone interact. energy: -0.432 local terms energy: -87.216046 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -17.554 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: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -305.656042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.656042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.688236 (E_RNA) where: Base-Base interactions energy: -216.521 where: short stacking energy: -74.390 Base-Backbone interact. energy: -0.998 local terms energy: -88.169077 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -18.600 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: 2 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -297.501863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.501863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.610026 (E_RNA) where: Base-Base interactions energy: -213.310 where: short stacking energy: -79.808 Base-Backbone interact. energy: -0.721 local terms energy: -83.579858 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -15.301 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: 453 Temperature: 1.221429 Total energy: -277.882434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.882434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.133480 (E_RNA) where: Base-Base interactions energy: -188.279 where: short stacking energy: -64.213 Base-Backbone interact. energy: -1.477 local terms energy: -88.378018 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -15.708 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -288.328506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.328506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.328506 (E_RNA) where: Base-Base interactions energy: -207.447 where: short stacking energy: -81.077 Base-Backbone interact. energy: -0.453 local terms energy: -80.427930 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -266.511429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.511429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.534415 (E_RNA) where: Base-Base interactions energy: -196.175 where: short stacking energy: -72.547 Base-Backbone interact. energy: -0.520 local terms energy: -69.839702 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -14.935 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: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -331.147615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.147615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.281720 (E_RNA) where: Base-Base interactions energy: -239.798 where: short stacking energy: -93.716 Base-Backbone interact. energy: 0.068 local terms energy: -91.552119 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -332.566654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.566654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.692984 (E_RNA) where: Base-Base interactions energy: -236.867 where: short stacking energy: -87.500 Base-Backbone interact. energy: -0.565 local terms energy: -95.260580 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -22.837 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: 454 Temperature: 1.028571 Total energy: -308.003418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.003418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.430307 (E_RNA) where: Base-Base interactions energy: -222.058 where: short stacking energy: -83.121 Base-Backbone interact. energy: -0.611 local terms energy: -85.761899 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -20.758 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: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -317.942830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.942830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.099455 (E_RNA) where: Base-Base interactions energy: -236.490 where: short stacking energy: -89.062 Base-Backbone interact. energy: -0.777 local terms energy: -80.831706 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -280.666248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.666248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.006201 (E_RNA) where: Base-Base interactions energy: -192.387 where: short stacking energy: -76.842 Base-Backbone interact. energy: -0.588 local terms energy: -88.031724 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -15.185 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: 2 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -282.573750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.573750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.129142 (E_RNA) where: Base-Base interactions energy: -195.409 where: short stacking energy: -81.376 Base-Backbone interact. energy: -0.528 local terms energy: -87.192536 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -17.931 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: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -268.560720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.560720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.842169 (E_RNA) where: Base-Base interactions energy: -203.738 where: short stacking energy: -79.656 Base-Backbone interact. energy: -0.620 local terms energy: -64.484418 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -1.745 tors. eta vs tors. theta energy: -19.107 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: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -283.490338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.490338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.844945 (E_RNA) where: Base-Base interactions energy: -201.007 where: short stacking energy: -75.016 Base-Backbone interact. energy: -0.338 local terms energy: -82.499383 where: bonds (distance) C4'-P energy: -10.133 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -335.343523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.343523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.358904 (E_RNA) where: Base-Base interactions energy: -243.656 where: short stacking energy: -92.773 Base-Backbone interact. energy: 1.260 local terms energy: -92.963094 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -317.112218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.112218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.220992 (E_RNA) where: Base-Base interactions energy: -221.526 where: short stacking energy: -81.597 Base-Backbone interact. energy: -0.333 local terms energy: -95.362230 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -21.971 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: 455 Temperature: 1.028571 Total energy: -314.061108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.061108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.247798 (E_RNA) where: Base-Base interactions energy: -221.061 where: short stacking energy: -81.350 Base-Backbone interact. energy: -1.229 local terms energy: -91.957189 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -284.747194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.747194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.002419 (E_RNA) where: Base-Base interactions energy: -194.494 where: short stacking energy: -72.907 Base-Backbone interact. energy: 0.221 local terms energy: -90.729164 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -313.322744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.322744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.576663 (E_RNA) where: Base-Base interactions energy: -222.715 where: short stacking energy: -90.013 Base-Backbone interact. energy: 0.046 local terms energy: -90.907910 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -286.638668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.638668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.815541 (E_RNA) where: Base-Base interactions energy: -203.256 where: short stacking energy: -79.368 Base-Backbone interact. energy: -0.611 local terms energy: -82.948280 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -18.121 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: 1 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -268.609980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.609980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.696374 (E_RNA) where: Base-Base interactions energy: -189.282 where: short stacking energy: -72.253 Base-Backbone interact. energy: -0.607 local terms energy: -78.807647 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -13.879 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: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -276.310788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.310788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.531305 (E_RNA) where: Base-Base interactions energy: -199.365 where: short stacking energy: -75.603 Base-Backbone interact. energy: -0.537 local terms energy: -76.628464 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -18.504 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: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -326.193220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.193220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.193220 (E_RNA) where: Base-Base interactions energy: -224.567 where: short stacking energy: -81.667 Base-Backbone interact. energy: -1.081 local terms energy: -100.544913 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -315.699864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.699864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.755358 (E_RNA) where: Base-Base interactions energy: -226.794 where: short stacking energy: -87.932 Base-Backbone interact. energy: 2.220 local terms energy: -91.180835 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -22.184 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: 456 Temperature: 1.028571 Total energy: -315.910447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.910447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.005565 (E_RNA) where: Base-Base interactions energy: -223.787 where: short stacking energy: -84.162 Base-Backbone interact. energy: -1.146 local terms energy: -91.072647 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -22.098 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: 7 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -299.067946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.067946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.163427 (E_RNA) where: Base-Base interactions energy: -213.937 where: short stacking energy: -80.855 Base-Backbone interact. energy: 0.422 local terms energy: -85.648610 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -303.421066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.421066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.512106 (E_RNA) where: Base-Base interactions energy: -222.978 where: short stacking energy: -85.189 Base-Backbone interact. energy: 1.460 local terms energy: -81.993487 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -20.698 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: 456 Temperature: 1.221429 Total energy: -287.522312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.522312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.250166 (E_RNA) where: Base-Base interactions energy: -206.875 where: short stacking energy: -81.716 Base-Backbone interact. energy: -0.304 local terms energy: -81.071318 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -14.708 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: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -290.111675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.111675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.281655 (E_RNA) where: Base-Base interactions energy: -214.414 where: short stacking energy: -84.518 Base-Backbone interact. energy: 0.202 local terms energy: -76.068998 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -19.838 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: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -264.014506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.014506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.320652 (E_RNA) where: Base-Base interactions energy: -181.245 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.429 local terms energy: -82.646557 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -14.031 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: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -335.523370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.523370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.601897 (E_RNA) where: Base-Base interactions energy: -241.088 where: short stacking energy: -97.148 Base-Backbone interact. energy: 0.053 local terms energy: -94.567427 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -25.902 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: 4 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -332.798615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.798615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.963780 (E_RNA) where: Base-Base interactions energy: -238.635 where: short stacking energy: -89.531 Base-Backbone interact. energy: 0.269 local terms energy: -94.598264 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -309.517972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.517972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.582168 (E_RNA) where: Base-Base interactions energy: -220.281 where: short stacking energy: -87.805 Base-Backbone interact. energy: -0.719 local terms energy: -88.582555 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -21.036 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: 8 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -320.862441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.862441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.868963 (E_RNA) where: Base-Base interactions energy: -245.078 where: short stacking energy: -98.179 Base-Backbone interact. energy: 0.380 local terms energy: -76.171010 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -18.797 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: 7 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -287.916561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.916561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.064402 (E_RNA) where: Base-Base interactions energy: -203.918 where: short stacking energy: -77.734 Base-Backbone interact. energy: 0.390 local terms energy: -84.536372 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -16.397 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: 5 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -291.635052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.635052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.967349 (E_RNA) where: Base-Base interactions energy: -213.046 where: short stacking energy: -81.871 Base-Backbone interact. energy: -0.940 local terms energy: -77.980654 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -17.650 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: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -265.683039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.683039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.707342 (E_RNA) where: Base-Base interactions energy: -196.478 where: short stacking energy: -75.065 Base-Backbone interact. energy: 2.393 local terms energy: -71.622663 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -10.214 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -15.775 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: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -268.374831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.374831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.671158 (E_RNA) where: Base-Base interactions energy: -183.403 where: short stacking energy: -73.809 Base-Backbone interact. energy: -0.895 local terms energy: -84.373091 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -338.524992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.524992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.610664 (E_RNA) where: Base-Base interactions energy: -244.574 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.311 local terms energy: -93.725799 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -25.864 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: 458 Temperature: 0.964286 Total energy: -338.254454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.254454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.366966 (E_RNA) where: Base-Base interactions energy: -238.771 where: short stacking energy: -91.898 Base-Backbone interact. energy: 0.507 local terms energy: -100.102886 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -24.041 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: 8 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -315.098773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.098773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.121392 (E_RNA) where: Base-Base interactions energy: -238.196 where: short stacking energy: -93.636 Base-Backbone interact. energy: 0.339 local terms energy: -77.264143 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -20.352 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: 458 Temperature: 1.092857 Total energy: -311.303885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.303885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.569420 (E_RNA) where: Base-Base interactions energy: -226.633 where: short stacking energy: -82.528 Base-Backbone interact. energy: 0.330 local terms energy: -85.266156 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -21.705 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: 5 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -300.839302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.839302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.042686 (E_RNA) where: Base-Base interactions energy: -216.096 where: short stacking energy: -78.962 Base-Backbone interact. energy: -1.985 local terms energy: -82.961967 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -280.047470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.047470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.201608 (E_RNA) where: Base-Base interactions energy: -198.171 where: short stacking energy: -65.864 Base-Backbone interact. energy: -0.332 local terms energy: -81.698431 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -17.144 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: 1 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -290.262571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.262571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.286367 (E_RNA) where: Base-Base interactions energy: -205.291 where: short stacking energy: -72.421 Base-Backbone interact. energy: -0.536 local terms energy: -84.459162 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -16.839 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: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -273.591012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.591012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.674595 (E_RNA) where: Base-Base interactions energy: -187.134 where: short stacking energy: -74.280 Base-Backbone interact. energy: -1.162 local terms energy: -85.378091 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -18.258 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: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -342.374028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.374028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.401240 (E_RNA) where: Base-Base interactions energy: -246.382 where: short stacking energy: -99.794 Base-Backbone interact. energy: -0.493 local terms energy: -95.526332 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -23.903 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: 8 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -314.545189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.545189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.641178 (E_RNA) where: Base-Base interactions energy: -231.478 where: short stacking energy: -85.354 Base-Backbone interact. energy: -0.491 local terms energy: -82.672072 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -20.407 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: 4 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -313.958438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.958438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.036585 (E_RNA) where: Base-Base interactions energy: -221.134 where: short stacking energy: -81.146 Base-Backbone interact. energy: -1.169 local terms energy: -91.733306 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -18.925 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: 459 Temperature: 1.092857 Total energy: -314.886713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.886713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.111787 (E_RNA) where: Base-Base interactions energy: -215.202 where: short stacking energy: -85.135 Base-Backbone interact. energy: -0.872 local terms energy: -99.038403 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -25.268 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: 459 Temperature: 1.157143 Total energy: -304.527946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.527946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.585642 (E_RNA) where: Base-Base interactions energy: -213.734 where: short stacking energy: -84.302 Base-Backbone interact. energy: -0.866 local terms energy: -89.985762 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -282.423824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.423824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.493797 (E_RNA) where: Base-Base interactions energy: -200.922 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.279 local terms energy: -81.293323 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -16.491 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: 1 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -282.677366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.677366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.740962 (E_RNA) where: Base-Base interactions energy: -206.065 where: short stacking energy: -79.209 Base-Backbone interact. energy: -0.567 local terms energy: -76.109055 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -19.263 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: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -288.157848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.157848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.317593 (E_RNA) where: Base-Base interactions energy: -210.772 where: short stacking energy: -74.679 Base-Backbone interact. energy: -0.966 local terms energy: -76.580059 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -333.542426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.542426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.020598 (E_RNA) where: Base-Base interactions energy: -239.489 where: short stacking energy: -89.486 Base-Backbone interact. energy: 0.576 local terms energy: -95.107909 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -20.073 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: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -326.475536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.475536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.608220 (E_RNA) where: Base-Base interactions energy: -230.572 where: short stacking energy: -95.664 Base-Backbone interact. energy: 0.627 local terms energy: -96.663870 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -26.204 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: 460 Temperature: 1.028571 Total energy: -314.646027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.646027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.829144 (E_RNA) where: Base-Base interactions energy: -227.635 where: short stacking energy: -84.563 Base-Backbone interact. energy: -0.767 local terms energy: -86.427376 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -311.921567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.921567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.237746 (E_RNA) where: Base-Base interactions energy: -221.592 where: short stacking energy: -84.706 Base-Backbone interact. energy: 1.383 local terms energy: -92.028524 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -284.354665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.354665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.489978 (E_RNA) where: Base-Base interactions energy: -204.013 where: short stacking energy: -72.467 Base-Backbone interact. energy: -0.359 local terms energy: -80.117898 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -301.812839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.812839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.154207 (E_RNA) where: Base-Base interactions energy: -213.628 where: short stacking energy: -85.814 Base-Backbone interact. energy: 0.807 local terms energy: -89.332772 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -297.579933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.579933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.764419 (E_RNA) where: Base-Base interactions energy: -214.261 where: short stacking energy: -84.614 Base-Backbone interact. energy: 1.264 local terms energy: -84.767943 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -277.627078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.627078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.830231 (E_RNA) where: Base-Base interactions energy: -198.941 where: short stacking energy: -75.357 Base-Backbone interact. energy: 2.709 local terms energy: -81.598724 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -18.938 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: 461 Temperature: 0.900000 Total energy: -323.029638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.029638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.062445 (E_RNA) where: Base-Base interactions energy: -238.375 where: short stacking energy: -90.835 Base-Backbone interact. energy: 0.953 local terms energy: -85.640745 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -24.140 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: 461 Temperature: 0.964286 Total energy: -328.355011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.355011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.427159 (E_RNA) where: Base-Base interactions energy: -234.975 where: short stacking energy: -89.604 Base-Backbone interact. energy: -0.535 local terms energy: -92.917108 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -25.463 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: 3 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -323.948432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.948432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.052769 (E_RNA) where: Base-Base interactions energy: -224.021 where: short stacking energy: -82.365 Base-Backbone interact. energy: -0.588 local terms energy: -99.443525 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -312.432046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.432046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.497902 (E_RNA) where: Base-Base interactions energy: -225.068 where: short stacking energy: -80.601 Base-Backbone interact. energy: -0.914 local terms energy: -86.515434 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -21.191 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: 461 Temperature: 1.157143 Total energy: -308.391159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.391159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.768884 (E_RNA) where: Base-Base interactions energy: -222.674 where: short stacking energy: -84.863 Base-Backbone interact. energy: 0.080 local terms energy: -86.174961 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -20.651 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: 2 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -304.582477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.582477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.837800 (E_RNA) where: Base-Base interactions energy: -213.309 where: short stacking energy: -82.836 Base-Backbone interact. energy: -0.255 local terms energy: -91.273837 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -23.919 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -280.124005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.124005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.156447 (E_RNA) where: Base-Base interactions energy: -206.184 where: short stacking energy: -79.826 Base-Backbone interact. energy: -0.545 local terms energy: -73.426754 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -20.437 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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -264.222508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.222508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.596174 (E_RNA) where: Base-Base interactions energy: -184.946 where: short stacking energy: -68.597 Base-Backbone interact. energy: -0.511 local terms energy: -79.138940 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -337.513317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.513317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.556020 (E_RNA) where: Base-Base interactions energy: -236.350 where: short stacking energy: -88.104 Base-Backbone interact. energy: -0.414 local terms energy: -100.792383 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -25.656 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: 8 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -323.748878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.748878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.102825 (E_RNA) where: Base-Base interactions energy: -231.869 where: short stacking energy: -93.513 Base-Backbone interact. energy: -0.297 local terms energy: -91.936179 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -329.352664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.352664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.406049 (E_RNA) where: Base-Base interactions energy: -232.284 where: short stacking energy: -90.588 Base-Backbone interact. energy: -0.546 local terms energy: -96.576789 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -25.634 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: 462 Temperature: 1.092857 Total energy: -318.566307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.566307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.922139 (E_RNA) where: Base-Base interactions energy: -228.701 where: short stacking energy: -89.137 Base-Backbone interact. energy: -0.523 local terms energy: -89.697811 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -19.801 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: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -310.627960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.627960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.759113 (E_RNA) where: Base-Base interactions energy: -221.432 where: short stacking energy: -83.794 Base-Backbone interact. energy: -1.293 local terms energy: -88.033326 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -289.689552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.689552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.712293 (E_RNA) where: Base-Base interactions energy: -202.999 where: short stacking energy: -76.482 Base-Backbone interact. energy: 0.499 local terms energy: -87.211918 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -279.127587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.127587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.206569 (E_RNA) where: Base-Base interactions energy: -192.825 where: short stacking energy: -73.483 Base-Backbone interact. energy: -0.460 local terms energy: -85.921407 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -19.094 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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -263.065754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.065754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.171866 (E_RNA) where: Base-Base interactions energy: -201.994 where: short stacking energy: -72.790 Base-Backbone interact. energy: -0.504 local terms energy: -60.674033 where: bonds (distance) C4'-P energy: -9.257 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -8.809 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -340.891499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.891499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.950330 (E_RNA) where: Base-Base interactions energy: -244.123 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.222 local terms energy: -96.605386 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -322.458198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.458198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.478874 (E_RNA) where: Base-Base interactions energy: -226.149 where: short stacking energy: -92.693 Base-Backbone interact. energy: -0.768 local terms energy: -95.561348 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -315.524880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.524880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.804573 (E_RNA) where: Base-Base interactions energy: -222.405 where: short stacking energy: -96.991 Base-Backbone interact. energy: -0.179 local terms energy: -93.220541 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -307.276884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.276884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.324496 (E_RNA) where: Base-Base interactions energy: -223.128 where: short stacking energy: -77.074 Base-Backbone interact. energy: -0.451 local terms energy: -83.745727 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -18.896 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: 7 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -296.650176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.650176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.813740 (E_RNA) where: Base-Base interactions energy: -217.063 where: short stacking energy: -71.229 Base-Backbone interact. energy: -0.566 local terms energy: -79.184115 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -294.344967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.344967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.354353 (E_RNA) where: Base-Base interactions energy: -210.293 where: short stacking energy: -72.030 Base-Backbone interact. energy: -0.388 local terms energy: -83.673396 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -308.823749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.823749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.977166 (E_RNA) where: Base-Base interactions energy: -222.992 where: short stacking energy: -84.595 Base-Backbone interact. energy: 3.462 local terms energy: -89.447631 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -271.940972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.940972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.083764 (E_RNA) where: Base-Base interactions energy: -196.616 where: short stacking energy: -75.336 Base-Backbone interact. energy: -2.343 local terms energy: -73.125185 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -16.734 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: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -337.226574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.226574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.290983 (E_RNA) where: Base-Base interactions energy: -238.766 where: short stacking energy: -94.888 Base-Backbone interact. energy: -2.387 local terms energy: -96.137228 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -24.144 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: 6 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -336.325502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.325502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.472193 (E_RNA) where: Base-Base interactions energy: -249.096 where: short stacking energy: -102.726 Base-Backbone interact. energy: -0.203 local terms energy: -87.173135 where: bonds (distance) C4'-P energy: -7.581 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -308.887837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.887837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.983787 (E_RNA) where: Base-Base interactions energy: -222.554 where: short stacking energy: -78.050 Base-Backbone interact. energy: -0.854 local terms energy: -85.575517 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -18.143 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: 464 Temperature: 1.092857 Total energy: -309.974265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.974265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.021222 (E_RNA) where: Base-Base interactions energy: -223.884 where: short stacking energy: -89.663 Base-Backbone interact. energy: -0.496 local terms energy: -85.641531 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -20.106 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: 7 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -299.221881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.221881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.680057 (E_RNA) where: Base-Base interactions energy: -200.022 where: short stacking energy: -71.690 Base-Backbone interact. energy: -0.564 local terms energy: -99.093893 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -21.529 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: 5 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -281.780554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.780554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.894529 (E_RNA) where: Base-Base interactions energy: -199.209 where: short stacking energy: -75.999 Base-Backbone interact. energy: -0.705 local terms energy: -81.980106 where: bonds (distance) C4'-P energy: -9.344 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -301.278478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.278478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.338877 (E_RNA) where: Base-Base interactions energy: -217.381 where: short stacking energy: -76.600 Base-Backbone interact. energy: 1.734 local terms energy: -85.691862 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -262.182682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.182682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.289893 (E_RNA) where: Base-Base interactions energy: -179.452 where: short stacking energy: -68.939 Base-Backbone interact. energy: -0.261 local terms energy: -82.577049 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -335.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.281117 (E_RNA) where: Base-Base interactions energy: -238.965 where: short stacking energy: -97.778 Base-Backbone interact. energy: -1.855 local terms energy: -94.461612 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -21.942 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: 2 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -329.474379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.474379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.551295 (E_RNA) where: Base-Base interactions energy: -224.657 where: short stacking energy: -91.502 Base-Backbone interact. energy: -0.977 local terms energy: -103.917226 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -23.682 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: 465 Temperature: 1.028571 Total energy: -324.068862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.068862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.096430 (E_RNA) where: Base-Base interactions energy: -223.956 where: short stacking energy: -92.935 Base-Backbone interact. energy: -0.629 local terms energy: -99.510957 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -300.929100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.929100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.929100 (E_RNA) where: Base-Base interactions energy: -208.742 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.726 local terms energy: -91.461135 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -304.071249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.071249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.182645 (E_RNA) where: Base-Base interactions energy: -219.161 where: short stacking energy: -86.782 Base-Backbone interact. energy: 0.458 local terms energy: -85.478917 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -289.472581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.472581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.515075 (E_RNA) where: Base-Base interactions energy: -211.017 where: short stacking energy: -83.438 Base-Backbone interact. energy: 0.079 local terms energy: -78.576698 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -9.986 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -275.674580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.674580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.803873 (E_RNA) where: Base-Base interactions energy: -200.476 where: short stacking energy: -64.806 Base-Backbone interact. energy: -0.177 local terms energy: -75.150835 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -15.361 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: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -276.320424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.320424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.350190 (E_RNA) where: Base-Base interactions energy: -206.996 where: short stacking energy: -85.973 Base-Backbone interact. energy: -0.339 local terms energy: -69.015041 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -14.949 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: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -329.198355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.198355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.217809 (E_RNA) where: Base-Base interactions energy: -234.463 where: short stacking energy: -91.547 Base-Backbone interact. energy: 0.217 local terms energy: -94.971736 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -21.838 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: 3 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -327.833764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.833764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.894621 (E_RNA) where: Base-Base interactions energy: -236.670 where: short stacking energy: -95.259 Base-Backbone interact. energy: -0.833 local terms energy: -90.391246 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -301.026966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.026966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.281324 (E_RNA) where: Base-Base interactions energy: -211.427 where: short stacking energy: -96.357 Base-Backbone interact. energy: 0.624 local terms energy: -90.477963 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -310.335701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.335701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.367054 (E_RNA) where: Base-Base interactions energy: -230.490 where: short stacking energy: -94.310 Base-Backbone interact. energy: 0.953 local terms energy: -80.829662 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -311.327459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.327459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.331685 (E_RNA) where: Base-Base interactions energy: -219.038 where: short stacking energy: -80.748 Base-Backbone interact. energy: -0.775 local terms energy: -91.518726 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -294.004462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.004462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.063565 (E_RNA) where: Base-Base interactions energy: -221.018 where: short stacking energy: -85.532 Base-Backbone interact. energy: -0.436 local terms energy: -72.609660 where: bonds (distance) C4'-P energy: -0.032 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -284.689842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.689842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.743872 (E_RNA) where: Base-Base interactions energy: -202.021 where: short stacking energy: -73.664 Base-Backbone interact. energy: 0.050 local terms energy: -82.772788 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -275.233222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.233222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.502962 (E_RNA) where: Base-Base interactions energy: -199.281 where: short stacking energy: -82.197 Base-Backbone interact. energy: 0.897 local terms energy: -77.118634 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -21.122 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: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -326.721337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.721337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.117197 (E_RNA) where: Base-Base interactions energy: -225.948 where: short stacking energy: -97.889 Base-Backbone interact. energy: -0.877 local terms energy: -100.292523 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -299.674827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.674827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.850949 (E_RNA) where: Base-Base interactions energy: -215.855 where: short stacking energy: -83.359 Base-Backbone interact. energy: -1.462 local terms energy: -82.533654 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -17.099 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: 467 Temperature: 1.028571 Total energy: -328.043981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.043981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.124356 (E_RNA) where: Base-Base interactions energy: -237.060 where: short stacking energy: -101.305 Base-Backbone interact. energy: -2.151 local terms energy: -88.913233 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -313.603253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.603253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.058261 (E_RNA) where: Base-Base interactions energy: -220.235 where: short stacking energy: -94.287 Base-Backbone interact. energy: -0.369 local terms energy: -93.454426 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -313.938830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.938830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.118201 (E_RNA) where: Base-Base interactions energy: -233.831 where: short stacking energy: -92.897 Base-Backbone interact. energy: -0.398 local terms energy: -79.888996 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -293.334935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.334935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.487887 (E_RNA) where: Base-Base interactions energy: -207.624 where: short stacking energy: -77.168 Base-Backbone interact. energy: 3.256 local terms energy: -89.119596 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -274.342168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.342168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.610904 (E_RNA) where: Base-Base interactions energy: -204.158 where: short stacking energy: -80.510 Base-Backbone interact. energy: 1.323 local terms energy: -71.776110 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -17.040 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: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -256.790733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.790733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.995328 (E_RNA) where: Base-Base interactions energy: -193.132 where: short stacking energy: -63.113 Base-Backbone interact. energy: -1.073 local terms energy: -62.789719 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -335.816186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.816186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.965709 (E_RNA) where: Base-Base interactions energy: -236.549 where: short stacking energy: -103.281 Base-Backbone interact. energy: -0.877 local terms energy: -98.540544 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -307.118094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.118094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.192340 (E_RNA) where: Base-Base interactions energy: -218.991 where: short stacking energy: -83.596 Base-Backbone interact. energy: -0.470 local terms energy: -87.730815 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -308.238935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.238935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.425558 (E_RNA) where: Base-Base interactions energy: -212.114 where: short stacking energy: -79.645 Base-Backbone interact. energy: 0.523 local terms energy: -96.834148 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -307.306105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.306105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.412454 (E_RNA) where: Base-Base interactions energy: -222.774 where: short stacking energy: -90.768 Base-Backbone interact. energy: 0.126 local terms energy: -84.763759 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: -22.655 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: 468 Temperature: 1.157143 Total energy: -306.207887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.207887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.390051 (E_RNA) where: Base-Base interactions energy: -224.741 where: short stacking energy: -88.752 Base-Backbone interact. energy: 1.446 local terms energy: -83.095267 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -21.995 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: 468 Temperature: 1.221429 Total energy: -298.464247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.464247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.534734 (E_RNA) where: Base-Base interactions energy: -215.707 where: short stacking energy: -86.729 Base-Backbone interact. energy: -0.134 local terms energy: -82.693898 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -18.972 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: 1 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -276.825241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.825241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.152451 (E_RNA) where: Base-Base interactions energy: -198.798 where: short stacking energy: -81.766 Base-Backbone interact. energy: -1.111 local terms energy: -77.242806 where: bonds (distance) C4'-P energy: -8.522 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -15.420 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: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -271.101865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.101865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.273876 (E_RNA) where: Base-Base interactions energy: -198.515 where: short stacking energy: -74.597 Base-Backbone interact. energy: -0.540 local terms energy: -72.219002 where: bonds (distance) C4'-P energy: -4.309 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -13.765 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -332.926166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.926166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.981191 (E_RNA) where: Base-Base interactions energy: -233.054 where: short stacking energy: -98.585 Base-Backbone interact. energy: -0.453 local terms energy: -99.474868 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -23.961 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: 3 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -309.093404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.093404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.099437 (E_RNA) where: Base-Base interactions energy: -220.676 where: short stacking energy: -82.547 Base-Backbone interact. energy: -0.429 local terms energy: -87.994160 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -302.007822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.007822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.159244 (E_RNA) where: Base-Base interactions energy: -212.170 where: short stacking energy: -87.965 Base-Backbone interact. energy: -0.314 local terms energy: -89.674660 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -304.260727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.260727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.444244 (E_RNA) where: Base-Base interactions energy: -217.203 where: short stacking energy: -80.602 Base-Backbone interact. energy: -0.732 local terms energy: -86.508887 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -305.812287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.812287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.103965 (E_RNA) where: Base-Base interactions energy: -217.205 where: short stacking energy: -86.704 Base-Backbone interact. energy: 0.201 local terms energy: -89.099641 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -294.134992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.134992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.281298 (E_RNA) where: Base-Base interactions energy: -206.488 where: short stacking energy: -76.307 Base-Backbone interact. energy: -0.407 local terms energy: -87.385499 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -19.383 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: 469 Temperature: 1.285714 Total energy: -290.398435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.398435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.434036 (E_RNA) where: Base-Base interactions energy: -210.776 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.305 local terms energy: -79.352150 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -16.183 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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -275.096780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.096780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.507537 (E_RNA) where: Base-Base interactions energy: -202.921 where: short stacking energy: -77.089 Base-Backbone interact. energy: -0.585 local terms energy: -72.001505 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -335.295013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.295013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.371276 (E_RNA) where: Base-Base interactions energy: -236.817 where: short stacking energy: -90.603 Base-Backbone interact. energy: -0.252 local terms energy: -98.301819 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -24.592 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: 3 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -326.121145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.121145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.284243 (E_RNA) where: Base-Base interactions energy: -228.019 where: short stacking energy: -84.306 Base-Backbone interact. energy: -0.455 local terms energy: -97.809662 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -21.264 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: 470 Temperature: 1.028571 Total energy: -311.953272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.953272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.069561 (E_RNA) where: Base-Base interactions energy: -217.925 where: short stacking energy: -86.009 Base-Backbone interact. energy: 1.251 local terms energy: -95.395348 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -293.582618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.582618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.172161 (E_RNA) where: Base-Base interactions energy: -212.658 where: short stacking energy: -84.456 Base-Backbone interact. energy: -0.286 local terms energy: -81.228151 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -305.348948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.348948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.462039 (E_RNA) where: Base-Base interactions energy: -212.176 where: short stacking energy: -83.697 Base-Backbone interact. energy: 0.558 local terms energy: -93.843900 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -19.351 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: 470 Temperature: 1.221429 Total energy: -303.114427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.114427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.465181 (E_RNA) where: Base-Base interactions energy: -223.518 where: short stacking energy: -81.885 Base-Backbone interact. energy: -0.443 local terms energy: -79.503739 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -301.808705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.808705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.100954 (E_RNA) where: Base-Base interactions energy: -223.227 where: short stacking energy: -84.351 Base-Backbone interact. energy: -0.469 local terms energy: -78.405069 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -271.447538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.447538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.606341 (E_RNA) where: Base-Base interactions energy: -197.633 where: short stacking energy: -73.750 Base-Backbone interact. energy: -0.266 local terms energy: -73.707368 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -4.790 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -20.257 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: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -342.783345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.783345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.870856 (E_RNA) where: Base-Base interactions energy: -240.863 where: short stacking energy: -95.957 Base-Backbone interact. energy: -0.533 local terms energy: -101.474772 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -313.716155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.716155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.773624 (E_RNA) where: Base-Base interactions energy: -225.590 where: short stacking energy: -86.335 Base-Backbone interact. energy: -0.285 local terms energy: -87.898334 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -20.292 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: 471 Temperature: 1.028571 Total energy: -304.571010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.571010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.741996 (E_RNA) where: Base-Base interactions energy: -222.495 where: short stacking energy: -85.443 Base-Backbone interact. energy: 0.461 local terms energy: -82.708263 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -20.701 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: 4 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -310.030088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.030088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.225470 (E_RNA) where: Base-Base interactions energy: -222.367 where: short stacking energy: -83.654 Base-Backbone interact. energy: 0.331 local terms energy: -88.190066 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -18.809 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: 7 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -291.127613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.127613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.146253 (E_RNA) where: Base-Base interactions energy: -203.254 where: short stacking energy: -81.357 Base-Backbone interact. energy: -0.369 local terms energy: -87.523422 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -299.488933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.488933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.597322 (E_RNA) where: Base-Base interactions energy: -221.524 where: short stacking energy: -85.835 Base-Backbone interact. energy: -0.243 local terms energy: -77.830971 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -21.097 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: 471 Temperature: 1.285714 Total energy: -284.291545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.291545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.537152 (E_RNA) where: Base-Base interactions energy: -207.344 where: short stacking energy: -78.956 Base-Backbone interact. energy: -0.591 local terms energy: -76.601646 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -18.891 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: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -271.005755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.005755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.176328 (E_RNA) where: Base-Base interactions energy: -190.743 where: short stacking energy: -60.854 Base-Backbone interact. energy: -0.114 local terms energy: -80.319777 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -18.614 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: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -333.578993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.578993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.703156 (E_RNA) where: Base-Base interactions energy: -233.014 where: short stacking energy: -95.630 Base-Backbone interact. energy: -0.470 local terms energy: -100.218566 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -21.489 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: 3 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -322.213983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.213983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.367790 (E_RNA) where: Base-Base interactions energy: -238.112 where: short stacking energy: -95.104 Base-Backbone interact. energy: -0.898 local terms energy: -83.357575 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -322.000703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.000703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.109084 (E_RNA) where: Base-Base interactions energy: -225.981 where: short stacking energy: -78.427 Base-Backbone interact. energy: -0.725 local terms energy: -95.402917 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -21.144 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: 6 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -314.452198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.452198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.483894 (E_RNA) where: Base-Base interactions energy: -229.199 where: short stacking energy: -92.587 Base-Backbone interact. energy: -0.814 local terms energy: -84.470669 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -24.016 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: 472 Temperature: 1.157143 Total energy: -296.929075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.929075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.990440 (E_RNA) where: Base-Base interactions energy: -217.210 where: short stacking energy: -89.147 Base-Backbone interact. energy: -0.679 local terms energy: -79.101712 where: bonds (distance) C4'-P energy: -11.376 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -25.279 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: 5 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -296.136407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.136407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.218578 (E_RNA) where: Base-Base interactions energy: -218.117 where: short stacking energy: -79.195 Base-Backbone interact. energy: -0.621 local terms energy: -77.480467 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -21.352 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: 1 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -307.994012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.994012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.129427 (E_RNA) where: Base-Base interactions energy: -229.382 where: short stacking energy: -89.184 Base-Backbone interact. energy: -0.147 local terms energy: -78.600593 where: bonds (distance) C4'-P energy: -7.105 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -24.170 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -277.646031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.646031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.723190 (E_RNA) where: Base-Base interactions energy: -205.237 where: short stacking energy: -80.441 Base-Backbone interact. energy: -1.113 local terms energy: -71.372988 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -17.528 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: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -316.920887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.920887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.945028 (E_RNA) where: Base-Base interactions energy: -227.395 where: short stacking energy: -89.040 Base-Backbone interact. energy: 0.065 local terms energy: -89.615709 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -326.837546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.837546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.083339 (E_RNA) where: Base-Base interactions energy: -233.478 where: short stacking energy: -91.445 Base-Backbone interact. energy: -0.911 local terms energy: -92.694122 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -23.653 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: 473 Temperature: 1.028571 Total energy: -324.743464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.743464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.850847 (E_RNA) where: Base-Base interactions energy: -228.223 where: short stacking energy: -90.454 Base-Backbone interact. energy: -0.119 local terms energy: -96.508798 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -21.753 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: 6 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -311.115675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.115675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.123585 (E_RNA) where: Base-Base interactions energy: -220.207 where: short stacking energy: -90.570 Base-Backbone interact. energy: -0.283 local terms energy: -90.634241 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -295.939735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.939735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.203716 (E_RNA) where: Base-Base interactions energy: -200.749 where: short stacking energy: -84.478 Base-Backbone interact. energy: -0.270 local terms energy: -95.184680 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -284.798955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.798955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.151132 (E_RNA) where: Base-Base interactions energy: -200.270 where: short stacking energy: -73.723 Base-Backbone interact. energy: 0.302 local terms energy: -85.183531 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -18.533 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: 1 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -294.202816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.202816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.393778 (E_RNA) where: Base-Base interactions energy: -213.777 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.424 local terms energy: -80.192739 where: bonds (distance) C4'-P energy: -8.182 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -273.809529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.809529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.905174 (E_RNA) where: Base-Base interactions energy: -200.668 where: short stacking energy: -70.010 Base-Backbone interact. energy: -0.459 local terms energy: -72.777715 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -18.818 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: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -329.297607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.297607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.343879 (E_RNA) where: Base-Base interactions energy: -232.317 where: short stacking energy: -91.173 Base-Backbone interact. energy: 1.153 local terms energy: -98.179794 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -22.994 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: 2 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -313.281155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.281155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.416864 (E_RNA) where: Base-Base interactions energy: -215.044 where: short stacking energy: -82.179 Base-Backbone interact. energy: 0.043 local terms energy: -98.415167 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -23.399 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: 6 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -322.095947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.095947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.140577 (E_RNA) where: Base-Base interactions energy: -234.035 where: short stacking energy: -102.079 Base-Backbone interact. energy: -0.317 local terms energy: -87.788496 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -22.562 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: 474 Temperature: 1.092857 Total energy: -309.999804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.999804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.641540 (E_RNA) where: Base-Base interactions energy: -221.268 where: short stacking energy: -80.897 Base-Backbone interact. energy: 0.891 local terms energy: -90.264423 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -298.820113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.820113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.938614 (E_RNA) where: Base-Base interactions energy: -225.077 where: short stacking energy: -83.444 Base-Backbone interact. energy: -0.370 local terms energy: -73.491403 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -17.142 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: 7 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -287.745692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.745692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.227879 (E_RNA) where: Base-Base interactions energy: -208.436 where: short stacking energy: -93.436 Base-Backbone interact. energy: -0.613 local terms energy: -79.178496 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -27.410 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: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -280.552698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.552698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.872755 (E_RNA) where: Base-Base interactions energy: -192.259 where: short stacking energy: -73.566 Base-Backbone interact. energy: -1.233 local terms energy: -87.380982 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -271.453708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.453708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.511905 (E_RNA) where: Base-Base interactions energy: -191.979 where: short stacking energy: -74.270 Base-Backbone interact. energy: 0.752 local terms energy: -80.285279 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -16.331 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: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -335.347999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.347999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.438536 (E_RNA) where: Base-Base interactions energy: -240.413 where: short stacking energy: -102.082 Base-Backbone interact. energy: -0.378 local terms energy: -94.647582 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -324.186484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.186484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.249167 (E_RNA) where: Base-Base interactions energy: -232.241 where: short stacking energy: -94.920 Base-Backbone interact. energy: -1.476 local terms energy: -90.531256 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -18.405 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: 6 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -322.823470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.823470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.916119 (E_RNA) where: Base-Base interactions energy: -233.537 where: short stacking energy: -88.086 Base-Backbone interact. energy: -1.127 local terms energy: -88.251989 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -23.215 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: 4 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -320.756913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.756913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.848271 (E_RNA) where: Base-Base interactions energy: -230.608 where: short stacking energy: -88.160 Base-Backbone interact. energy: 0.344 local terms energy: -90.584020 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -27.401 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: 475 Temperature: 1.157143 Total energy: -287.529984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.529984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.579983 (E_RNA) where: Base-Base interactions energy: -208.553 where: short stacking energy: -77.623 Base-Backbone interact. energy: 1.450 local terms energy: -80.477253 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -18.136 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: 7 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -297.329064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.329064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.577827 (E_RNA) where: Base-Base interactions energy: -206.746 where: short stacking energy: -84.552 Base-Backbone interact. energy: 1.153 local terms energy: -91.984702 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -297.400464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.400464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.467717 (E_RNA) where: Base-Base interactions energy: -205.579 where: short stacking energy: -79.180 Base-Backbone interact. energy: -0.764 local terms energy: -91.125001 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -23.729 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: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -272.613240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.613240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.781115 (E_RNA) where: Base-Base interactions energy: -199.626 where: short stacking energy: -72.963 Base-Backbone interact. energy: 0.952 local terms energy: -74.107120 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -16.112 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: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -342.724886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.724886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.791321 (E_RNA) where: Base-Base interactions energy: -246.258 where: short stacking energy: -97.019 Base-Backbone interact. energy: -0.819 local terms energy: -95.715018 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -328.338388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.338388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.517719 (E_RNA) where: Base-Base interactions energy: -237.849 where: short stacking energy: -90.985 Base-Backbone interact. energy: -0.332 local terms energy: -90.336917 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -328.539461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.539461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.558757 (E_RNA) where: Base-Base interactions energy: -236.916 where: short stacking energy: -91.916 Base-Backbone interact. energy: 1.368 local terms energy: -93.010970 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -24.047 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: 6 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -313.451156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.451156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.602830 (E_RNA) where: Base-Base interactions energy: -220.161 where: short stacking energy: -91.656 Base-Backbone interact. energy: -0.659 local terms energy: -92.782767 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -26.319 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: 7 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -302.313223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.313223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.351681 (E_RNA) where: Base-Base interactions energy: -209.271 where: short stacking energy: -80.115 Base-Backbone interact. energy: -0.428 local terms energy: -92.652293 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -272.307492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.307492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.610993 (E_RNA) where: Base-Base interactions energy: -192.604 where: short stacking energy: -71.947 Base-Backbone interact. energy: -0.560 local terms energy: -79.447211 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -16.564 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: 476 Temperature: 1.285714 Total energy: -286.879120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.879120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.941765 (E_RNA) where: Base-Base interactions energy: -196.692 where: short stacking energy: -71.662 Base-Backbone interact. energy: -0.335 local terms energy: -89.914768 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -19.565 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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -271.327825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.327825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.759121 (E_RNA) where: Base-Base interactions energy: -197.765 where: short stacking energy: -67.642 Base-Backbone interact. energy: 2.625 local terms energy: -76.618745 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -20.705 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: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -335.082372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.082372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.365300 (E_RNA) where: Base-Base interactions energy: -245.340 where: short stacking energy: -85.272 Base-Backbone interact. energy: 0.086 local terms energy: -90.111222 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -25.625 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: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -329.556040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.556040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.677851 (E_RNA) where: Base-Base interactions energy: -231.654 where: short stacking energy: -94.884 Base-Backbone interact. energy: 0.471 local terms energy: -98.494974 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -25.505 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: 4 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -322.683840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.683840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.874692 (E_RNA) where: Base-Base interactions energy: -240.353 where: short stacking energy: -88.784 Base-Backbone interact. energy: -0.516 local terms energy: -82.005962 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -22.654 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: 477 Temperature: 1.092857 Total energy: -315.055227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.055227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.578972 (E_RNA) where: Base-Base interactions energy: -217.711 where: short stacking energy: -89.120 Base-Backbone interact. energy: -0.446 local terms energy: -97.422483 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -296.275498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.275498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.548158 (E_RNA) where: Base-Base interactions energy: -206.389 where: short stacking energy: -84.701 Base-Backbone interact. energy: -0.240 local terms energy: -89.918643 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -21.497 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: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -288.922220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.922220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.990909 (E_RNA) where: Base-Base interactions energy: -210.728 where: short stacking energy: -77.444 Base-Backbone interact. energy: -1.734 local terms energy: -76.529231 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -16.410 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: 5 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -277.259648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.259648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.317094 (E_RNA) where: Base-Base interactions energy: -200.175 where: short stacking energy: -73.470 Base-Backbone interact. energy: -0.337 local terms energy: -76.805012 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -9.685 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -15.447 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: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -279.355418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.355418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.073343 (E_RNA) where: Base-Base interactions energy: -190.961 where: short stacking energy: -74.211 Base-Backbone interact. energy: -0.572 local terms energy: -88.540072 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -330.203383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.203383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.926342 (E_RNA) where: Base-Base interactions energy: -233.986 where: short stacking energy: -91.359 Base-Backbone interact. energy: -0.323 local terms energy: -96.617118 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -321.752507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.752507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.777820 (E_RNA) where: Base-Base interactions energy: -219.083 where: short stacking energy: -82.648 Base-Backbone interact. energy: -1.094 local terms energy: -101.600525 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -19.648 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: 6 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -329.451413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.451413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.880134 (E_RNA) where: Base-Base interactions energy: -229.654 where: short stacking energy: -90.054 Base-Backbone interact. energy: -0.726 local terms energy: -99.500293 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -22.122 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -320.296547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.296547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.429304 (E_RNA) where: Base-Base interactions energy: -233.336 where: short stacking energy: -90.977 Base-Backbone interact. energy: 2.950 local terms energy: -90.043530 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -22.496 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: 478 Temperature: 1.157143 Total energy: -298.083364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.083364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.085490 (E_RNA) where: Base-Base interactions energy: -198.717 where: short stacking energy: -72.991 Base-Backbone interact. energy: -1.390 local terms energy: -97.978680 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -276.924308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.924308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.346478 (E_RNA) where: Base-Base interactions energy: -204.603 where: short stacking energy: -77.164 Base-Backbone interact. energy: -0.125 local terms energy: -72.618955 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -9.310 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -303.659044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.659044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.929060 (E_RNA) where: Base-Base interactions energy: -211.028 where: short stacking energy: -77.443 Base-Backbone interact. energy: -0.654 local terms energy: -92.247054 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -258.646750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.646750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.761300 (E_RNA) where: Base-Base interactions energy: -172.326 where: short stacking energy: -57.284 Base-Backbone interact. energy: -0.975 local terms energy: -85.460645 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -334.309910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.309910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.325016 (E_RNA) where: Base-Base interactions energy: -242.411 where: short stacking energy: -97.007 Base-Backbone interact. energy: -0.738 local terms energy: -91.175357 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -23.063 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: 479 Temperature: 0.964286 Total energy: -323.881546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.881546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.911365 (E_RNA) where: Base-Base interactions energy: -228.761 where: short stacking energy: -89.188 Base-Backbone interact. energy: -0.756 local terms energy: -94.394393 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -323.682156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.682156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.926378 (E_RNA) where: Base-Base interactions energy: -221.124 where: short stacking energy: -92.856 Base-Backbone interact. energy: -1.175 local terms energy: -101.626553 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -23.394 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: 8 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -292.160829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.160829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.220566 (E_RNA) where: Base-Base interactions energy: -216.172 where: short stacking energy: -80.213 Base-Backbone interact. energy: 1.073 local terms energy: -77.121188 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -20.470 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: 479 Temperature: 1.157143 Total energy: -337.751295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.751295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.751295 (E_RNA) where: Base-Base interactions energy: -238.741 where: short stacking energy: -89.718 Base-Backbone interact. energy: -1.013 local terms energy: -97.997159 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -314.320761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.320761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.380038 (E_RNA) where: Base-Base interactions energy: -226.833 where: short stacking energy: -82.969 Base-Backbone interact. energy: -0.153 local terms energy: -87.394029 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -291.457177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.457177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.550598 (E_RNA) where: Base-Base interactions energy: -213.963 where: short stacking energy: -75.462 Base-Backbone interact. energy: -0.541 local terms energy: -77.046010 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -262.695059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.695059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.778337 (E_RNA) where: Base-Base interactions energy: -198.184 where: short stacking energy: -65.136 Base-Backbone interact. energy: 1.945 local terms energy: -66.538716 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -8.925 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -16.983 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: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -336.519583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.519583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.658385 (E_RNA) where: Base-Base interactions energy: -244.482 where: short stacking energy: -100.663 Base-Backbone interact. energy: -0.406 local terms energy: -91.770814 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -27.022 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: 6 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -321.884087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.884087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.905810 (E_RNA) where: Base-Base interactions energy: -221.237 where: short stacking energy: -96.038 Base-Backbone interact. energy: -1.306 local terms energy: -99.362779 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -317.712974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.712974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.875629 (E_RNA) where: Base-Base interactions energy: -223.178 where: short stacking energy: -90.895 Base-Backbone interact. energy: -0.556 local terms energy: -94.142202 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -298.768435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.768435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.833122 (E_RNA) where: Base-Base interactions energy: -213.584 where: short stacking energy: -75.352 Base-Backbone interact. energy: -1.452 local terms energy: -83.796816 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -302.076616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.076616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.080562 (E_RNA) where: Base-Base interactions energy: -215.453 where: short stacking energy: -75.627 Base-Backbone interact. energy: -0.383 local terms energy: -86.244484 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -317.006403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.006403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.076147 (E_RNA) where: Base-Base interactions energy: -237.605 where: short stacking energy: -87.879 Base-Backbone interact. energy: 1.803 local terms energy: -81.274561 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -24.353 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: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -262.833175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.833175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.971080 (E_RNA) where: Base-Base interactions energy: -195.581 where: short stacking energy: -75.435 Base-Backbone interact. energy: -0.070 local terms energy: -67.320331 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -15.307 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: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -290.038187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.038187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.284811 (E_RNA) where: Base-Base interactions energy: -212.732 where: short stacking energy: -85.237 Base-Backbone interact. energy: -0.400 local terms energy: -77.152359 where: bonds (distance) C4'-P energy: -9.518 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -24.580 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: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -324.811744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.811744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.855400 (E_RNA) where: Base-Base interactions energy: -229.120 where: short stacking energy: -95.967 Base-Backbone interact. energy: -0.487 local terms energy: -95.248324 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -26.653 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: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -325.621212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.621212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.621212 (E_RNA) where: Base-Base interactions energy: -231.263 where: short stacking energy: -90.683 Base-Backbone interact. energy: -0.248 local terms energy: -94.109584 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -314.303686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.303686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.547278 (E_RNA) where: Base-Base interactions energy: -227.060 where: short stacking energy: -82.526 Base-Backbone interact. energy: 0.198 local terms energy: -87.684902 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -20.997 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: 8 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -304.570316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.570316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.966412 (E_RNA) where: Base-Base interactions energy: -213.021 where: short stacking energy: -78.005 Base-Backbone interact. energy: -0.403 local terms energy: -91.542011 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -308.365771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.365771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.434952 (E_RNA) where: Base-Base interactions energy: -229.263 where: short stacking energy: -86.875 Base-Backbone interact. energy: -1.414 local terms energy: -77.757359 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -18.893 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: 4 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -317.180820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.180820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.426893 (E_RNA) where: Base-Base interactions energy: -230.399 where: short stacking energy: -90.866 Base-Backbone interact. energy: 0.567 local terms energy: -87.594352 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -266.978361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.978361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.458569 (E_RNA) where: Base-Base interactions energy: -186.531 where: short stacking energy: -68.883 Base-Backbone interact. energy: -1.672 local terms energy: -79.255739 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -16.679 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: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -274.618715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.618715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.705852 (E_RNA) where: Base-Base interactions energy: -193.737 where: short stacking energy: -66.150 Base-Backbone interact. energy: 3.219 local terms energy: -84.187873 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -19.741 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: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -334.161201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.161201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.197206 (E_RNA) where: Base-Base interactions energy: -238.031 where: short stacking energy: -94.650 Base-Backbone interact. energy: -0.626 local terms energy: -95.540719 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -23.622 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: 2 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -323.906336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.906336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.065924 (E_RNA) where: Base-Base interactions energy: -232.999 where: short stacking energy: -88.743 Base-Backbone interact. energy: -0.556 local terms energy: -90.511078 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -305.004230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.004230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.072997 (E_RNA) where: Base-Base interactions energy: -220.620 where: short stacking energy: -77.346 Base-Backbone interact. energy: -1.104 local terms energy: -83.348668 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -17.525 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: 482 Temperature: 1.092857 Total energy: -319.263566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.263566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.472642 (E_RNA) where: Base-Base interactions energy: -231.071 where: short stacking energy: -92.556 Base-Backbone interact. energy: 0.359 local terms energy: -88.760353 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -310.649484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.649484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.679084 (E_RNA) where: Base-Base interactions energy: -227.325 where: short stacking energy: -91.565 Base-Backbone interact. energy: -0.168 local terms energy: -83.186069 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -26.652 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: 1 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -304.371248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.371248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.628086 (E_RNA) where: Base-Base interactions energy: -222.101 where: short stacking energy: -82.768 Base-Backbone interact. energy: -0.882 local terms energy: -81.644811 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -15.664 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: 7 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -293.814431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.814431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.864409 (E_RNA) where: Base-Base interactions energy: -211.924 where: short stacking energy: -79.194 Base-Backbone interact. energy: -1.587 local terms energy: -80.353513 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -17.864 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -253.141705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.141705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.375194 (E_RNA) where: Base-Base interactions energy: -178.850 where: short stacking energy: -68.438 Base-Backbone interact. energy: -0.517 local terms energy: -74.008481 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -338.837529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.837529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.078918 (E_RNA) where: Base-Base interactions energy: -236.137 where: short stacking energy: -88.092 Base-Backbone interact. energy: -0.679 local terms energy: -102.262812 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -24.276 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: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -319.515652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.515652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.659235 (E_RNA) where: Base-Base interactions energy: -224.106 where: short stacking energy: -91.854 Base-Backbone interact. energy: -0.149 local terms energy: -95.403855 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -26.311 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: 483 Temperature: 1.028571 Total energy: -308.753838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.753838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.878998 (E_RNA) where: Base-Base interactions energy: -216.719 where: short stacking energy: -81.701 Base-Backbone interact. energy: -1.486 local terms energy: -90.674382 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -23.200 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: 4 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -321.910257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.910257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.117502 (E_RNA) where: Base-Base interactions energy: -232.363 where: short stacking energy: -90.456 Base-Backbone interact. energy: -0.170 local terms energy: -89.584739 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -25.272 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: 6 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -312.020722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.020722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.239026 (E_RNA) where: Base-Base interactions energy: -220.196 where: short stacking energy: -96.511 Base-Backbone interact. energy: 1.086 local terms energy: -93.129477 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -289.411337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.411337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.460099 (E_RNA) where: Base-Base interactions energy: -206.019 where: short stacking energy: -75.110 Base-Backbone interact. energy: -0.675 local terms energy: -82.766369 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -286.275267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.275267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.327429 (E_RNA) where: Base-Base interactions energy: -207.436 where: short stacking energy: -77.069 Base-Backbone interact. energy: -0.691 local terms energy: -78.200718 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -253.556940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.556940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.856365 (E_RNA) where: Base-Base interactions energy: -180.843 where: short stacking energy: -71.181 Base-Backbone interact. energy: -0.374 local terms energy: -72.639827 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -12.145 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: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -330.876046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.876046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.932602 (E_RNA) where: Base-Base interactions energy: -227.495 where: short stacking energy: -91.477 Base-Backbone interact. energy: -0.708 local terms energy: -102.729415 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -24.459 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: 484 Temperature: 0.964286 Total energy: -319.399318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.399318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.423582 (E_RNA) where: Base-Base interactions energy: -230.445 where: short stacking energy: -87.354 Base-Backbone interact. energy: -0.486 local terms energy: -88.491921 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -19.623 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: 4 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -320.668724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.668724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.759786 (E_RNA) where: Base-Base interactions energy: -222.508 where: short stacking energy: -86.200 Base-Backbone interact. energy: -0.220 local terms energy: -98.031960 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -24.425 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: 2 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -306.816374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.816374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.816374 (E_RNA) where: Base-Base interactions energy: -230.117 where: short stacking energy: -87.231 Base-Backbone interact. energy: -0.576 local terms energy: -76.123115 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -298.151277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.151277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.355864 (E_RNA) where: Base-Base interactions energy: -211.156 where: short stacking energy: -89.532 Base-Backbone interact. energy: -0.602 local terms energy: -86.598096 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -279.946341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.946341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.062378 (E_RNA) where: Base-Base interactions energy: -197.612 where: short stacking energy: -73.747 Base-Backbone interact. energy: -0.518 local terms energy: -81.932314 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -16.977 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: 1 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -302.472137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.472137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.873359 (E_RNA) where: Base-Base interactions energy: -214.510 where: short stacking energy: -86.070 Base-Backbone interact. energy: -0.936 local terms energy: -87.426475 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -266.577421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.577421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.977233 (E_RNA) where: Base-Base interactions energy: -196.119 where: short stacking energy: -76.179 Base-Backbone interact. energy: -0.487 local terms energy: -70.370668 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -11.344 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -337.189859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.189859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.275018 (E_RNA) where: Base-Base interactions energy: -243.134 where: short stacking energy: -98.079 Base-Backbone interact. energy: -0.793 local terms energy: -93.348294 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -339.869805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.869805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.969616 (E_RNA) where: Base-Base interactions energy: -239.929 where: short stacking energy: -94.007 Base-Backbone interact. energy: -0.214 local terms energy: -99.826716 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -329.385788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.385788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.608769 (E_RNA) where: Base-Base interactions energy: -237.316 where: short stacking energy: -91.054 Base-Backbone interact. energy: 0.236 local terms energy: -92.528912 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -294.198236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.198236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.242548 (E_RNA) where: Base-Base interactions energy: -212.073 where: short stacking energy: -82.222 Base-Backbone interact. energy: -0.164 local terms energy: -82.005565 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -21.020 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: 2 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -302.131302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.131302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.465460 (E_RNA) where: Base-Base interactions energy: -207.293 where: short stacking energy: -83.177 Base-Backbone interact. energy: -0.584 local terms energy: -94.588516 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -27.292 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: 1 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -304.417611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.417611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485511 (E_RNA) where: Base-Base interactions energy: -219.435 where: short stacking energy: -94.079 Base-Backbone interact. energy: -0.504 local terms energy: -84.546256 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -22.847 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: 7 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -271.502022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.502022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.757780 (E_RNA) where: Base-Base interactions energy: -180.201 where: short stacking energy: -73.079 Base-Backbone interact. energy: -0.683 local terms energy: -90.874543 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -13.885 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: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -264.813243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.813243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.009521 (E_RNA) where: Base-Base interactions energy: -192.483 where: short stacking energy: -71.281 Base-Backbone interact. energy: 0.099 local terms energy: -72.625824 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -18.917 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: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -321.955456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.955456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.988946 (E_RNA) where: Base-Base interactions energy: -228.608 where: short stacking energy: -94.874 Base-Backbone interact. energy: -1.362 local terms energy: -92.019871 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -27.755 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: 3 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -336.567923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.567923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.613237 (E_RNA) where: Base-Base interactions energy: -239.431 where: short stacking energy: -100.940 Base-Backbone interact. energy: -0.296 local terms energy: -96.886649 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -317.150037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.150037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.335475 (E_RNA) where: Base-Base interactions energy: -225.355 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.289 local terms energy: -91.692362 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -22.161 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: 4 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -322.141826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.141826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.178993 (E_RNA) where: Base-Base interactions energy: -227.469 where: short stacking energy: -88.856 Base-Backbone interact. energy: -0.116 local terms energy: -94.594010 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -20.827 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: 2 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -307.288346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.288346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.469054 (E_RNA) where: Base-Base interactions energy: -214.288 where: short stacking energy: -84.741 Base-Backbone interact. energy: -0.970 local terms energy: -92.211016 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -26.002 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: 1 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -311.087666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.087666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.366089 (E_RNA) where: Base-Base interactions energy: -219.402 where: short stacking energy: -82.998 Base-Backbone interact. energy: -1.154 local terms energy: -90.810201 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -269.777259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.777259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.184065 (E_RNA) where: Base-Base interactions energy: -196.030 where: short stacking energy: -78.287 Base-Backbone interact. energy: -0.367 local terms energy: -73.787564 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -266.227955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.227955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.492228 (E_RNA) where: Base-Base interactions energy: -180.684 where: short stacking energy: -63.768 Base-Backbone interact. energy: 0.629 local terms energy: -86.436599 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -329.219866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.219866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.379456 (E_RNA) where: Base-Base interactions energy: -232.513 where: short stacking energy: -95.398 Base-Backbone interact. energy: -0.274 local terms energy: -96.592245 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -317.896803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.896803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.906502 (E_RNA) where: Base-Base interactions energy: -225.880 where: short stacking energy: -85.030 Base-Backbone interact. energy: -0.950 local terms energy: -91.076302 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -313.240790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.240790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.392963 (E_RNA) where: Base-Base interactions energy: -221.242 where: short stacking energy: -86.036 Base-Backbone interact. energy: -0.912 local terms energy: -91.239264 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -311.437758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.437758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.675736 (E_RNA) where: Base-Base interactions energy: -223.850 where: short stacking energy: -85.525 Base-Backbone interact. energy: -0.737 local terms energy: -87.088031 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -326.324084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.324084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.637838 (E_RNA) where: Base-Base interactions energy: -241.911 where: short stacking energy: -87.664 Base-Backbone interact. energy: 0.524 local terms energy: -85.250507 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -263.586764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.586764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.935308 (E_RNA) where: Base-Base interactions energy: -190.534 where: short stacking energy: -77.055 Base-Backbone interact. energy: 0.056 local terms energy: -73.456570 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -14.208 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: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -305.226713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.226713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.269148 (E_RNA) where: Base-Base interactions energy: -225.499 where: short stacking energy: -88.201 Base-Backbone interact. energy: -1.534 local terms energy: -78.235560 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -19.241 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: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -289.920265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.920265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.084463 (E_RNA) where: Base-Base interactions energy: -212.761 where: short stacking energy: -82.084 Base-Backbone interact. energy: -0.577 local terms energy: -76.746611 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -327.933431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.933431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.966238 (E_RNA) where: Base-Base interactions energy: -231.330 where: short stacking energy: -95.349 Base-Backbone interact. energy: -0.223 local terms energy: -96.413088 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -25.665 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: 3 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -320.182564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.182564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.282036 (E_RNA) where: Base-Base interactions energy: -228.407 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.709 local terms energy: -91.166187 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -313.755331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.755331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.792246 (E_RNA) where: Base-Base interactions energy: -219.211 where: short stacking energy: -82.104 Base-Backbone interact. energy: -0.735 local terms energy: -93.846345 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -21.845 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: 6 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -303.373037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.373037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.489779 (E_RNA) where: Base-Base interactions energy: -218.248 where: short stacking energy: -75.701 Base-Backbone interact. energy: -0.620 local terms energy: -84.621736 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -19.950 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: 4 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -310.372418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.372418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.468908 (E_RNA) where: Base-Base interactions energy: -222.716 where: short stacking energy: -80.133 Base-Backbone interact. energy: 1.157 local terms energy: -88.909964 where: bonds (distance) C4'-P energy: -9.487 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -23.225 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: 5 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -264.340873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.340873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.475952 (E_RNA) where: Base-Base interactions energy: -187.012 where: short stacking energy: -68.856 Base-Backbone interact. energy: 0.289 local terms energy: -77.752614 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -12.505 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: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -302.265280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.265280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.288767 (E_RNA) where: Base-Base interactions energy: -224.999 where: short stacking energy: -89.041 Base-Backbone interact. energy: -0.830 local terms energy: -76.459785 where: bonds (distance) C4'-P energy: -8.493 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -22.275 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: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -282.837632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.837632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.028105 (E_RNA) where: Base-Base interactions energy: -199.294 where: short stacking energy: -74.173 Base-Backbone interact. energy: -0.607 local terms energy: -83.127211 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -19.910 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: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -327.902835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.902835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.902835 (E_RNA) where: Base-Base interactions energy: -228.245 where: short stacking energy: -94.002 Base-Backbone interact. energy: -0.574 local terms energy: -99.083774 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -320.144422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.144422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.228712 (E_RNA) where: Base-Base interactions energy: -231.407 where: short stacking energy: -94.095 Base-Backbone interact. energy: -0.268 local terms energy: -88.553841 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -22.491 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: 2 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -321.765785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.765785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.885384 (E_RNA) where: Base-Base interactions energy: -223.413 where: short stacking energy: -94.083 Base-Backbone interact. energy: -0.081 local terms energy: -98.391220 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -325.865735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.865735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.892151 (E_RNA) where: Base-Base interactions energy: -237.115 where: short stacking energy: -88.679 Base-Backbone interact. energy: -0.517 local terms energy: -88.259889 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -24.129 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: 6 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -305.833106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.833106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.848497 (E_RNA) where: Base-Base interactions energy: -226.613 where: short stacking energy: -82.197 Base-Backbone interact. energy: -0.612 local terms energy: -78.623277 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -17.261 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: 1 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -314.904470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.904470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.986955 (E_RNA) where: Base-Base interactions energy: -226.713 where: short stacking energy: -91.337 Base-Backbone interact. energy: -0.189 local terms energy: -88.085021 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -24.766 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: 5 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -248.359872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.359872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.731467 (E_RNA) where: Base-Base interactions energy: -178.139 where: short stacking energy: -66.717 Base-Backbone interact. energy: -1.242 local terms energy: -69.350855 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -10.741 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: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -285.278431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.278431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.520322 (E_RNA) where: Base-Base interactions energy: -216.239 where: short stacking energy: -72.475 Base-Backbone interact. energy: -0.664 local terms energy: -68.616805 where: bonds (distance) C4'-P energy: -8.418 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -20.053 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -340.295268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.295268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.421911 (E_RNA) where: Base-Base interactions energy: -239.472 where: short stacking energy: -95.053 Base-Backbone interact. energy: -0.798 local terms energy: -100.152378 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -24.713 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: 8 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -312.951165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.951165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.132292 (E_RNA) where: Base-Base interactions energy: -219.708 where: short stacking energy: -88.497 Base-Backbone interact. energy: -0.791 local terms energy: -92.633180 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -19.385 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: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -334.780225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.780225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.812073 (E_RNA) where: Base-Base interactions energy: -242.439 where: short stacking energy: -96.851 Base-Backbone interact. energy: 1.850 local terms energy: -94.222733 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -24.921 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: 2 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -306.553090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.553090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.613730 (E_RNA) where: Base-Base interactions energy: -225.307 where: short stacking energy: -87.450 Base-Backbone interact. energy: -0.744 local terms energy: -80.562586 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -22.068 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: 1 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -307.595465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.595465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.636179 (E_RNA) where: Base-Base interactions energy: -223.363 where: short stacking energy: -85.026 Base-Backbone interact. energy: -1.532 local terms energy: -82.741782 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -20.674 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: 6 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -297.930055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.930055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.940770 (E_RNA) where: Base-Base interactions energy: -212.423 where: short stacking energy: -83.050 Base-Backbone interact. energy: -0.253 local terms energy: -85.264812 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -296.240838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.240838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.323525 (E_RNA) where: Base-Base interactions energy: -215.189 where: short stacking energy: -89.096 Base-Backbone interact. energy: -0.872 local terms energy: -80.262284 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -240.352151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.352151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.524954 (E_RNA) where: Base-Base interactions energy: -163.685 where: short stacking energy: -61.713 Base-Backbone interact. energy: -0.669 local terms energy: -76.171809 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -12.421 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -334.731500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.731500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.027527 (E_RNA) where: Base-Base interactions energy: -241.279 where: short stacking energy: -97.771 Base-Backbone interact. energy: -0.971 local terms energy: -92.777209 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -25.543 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: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -334.435275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.435275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.498613 (E_RNA) where: Base-Base interactions energy: -233.606 where: short stacking energy: -91.267 Base-Backbone interact. energy: -0.753 local terms energy: -100.139042 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -24.698 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: 491 Temperature: 1.028571 Total energy: -321.420120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.420120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.487380 (E_RNA) where: Base-Base interactions energy: -233.722 where: short stacking energy: -96.212 Base-Backbone interact. energy: -0.713 local terms energy: -87.052594 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -23.612 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: 1 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -304.544645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.544645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.569945 (E_RNA) where: Base-Base interactions energy: -217.795 where: short stacking energy: -89.217 Base-Backbone interact. energy: -0.420 local terms energy: -86.354928 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -298.592311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.592311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.051469 (E_RNA) where: Base-Base interactions energy: -209.053 where: short stacking energy: -90.255 Base-Backbone interact. energy: -1.316 local terms energy: -88.682211 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -20.821 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: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -279.521675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.521675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.650490 (E_RNA) where: Base-Base interactions energy: -214.794 where: short stacking energy: -76.044 Base-Backbone interact. energy: 5.663 local terms energy: -70.519358 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -294.169123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.169123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.260245 (E_RNA) where: Base-Base interactions energy: -213.239 where: short stacking energy: -82.713 Base-Backbone interact. energy: -0.249 local terms energy: -80.772269 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -20.691 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: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -255.657181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.657181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.257692 (E_RNA) where: Base-Base interactions energy: -187.514 where: short stacking energy: -67.640 Base-Backbone interact. energy: 3.220 local terms energy: -71.963539 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -10.918 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: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -337.875966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.875966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.917296 (E_RNA) where: Base-Base interactions energy: -238.567 where: short stacking energy: -89.452 Base-Backbone interact. energy: 1.021 local terms energy: -100.370694 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -339.410706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.410706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.557931 (E_RNA) where: Base-Base interactions energy: -248.468 where: short stacking energy: -100.863 Base-Backbone interact. energy: 0.220 local terms energy: -91.310324 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -314.974431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.974431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.124159 (E_RNA) where: Base-Base interactions energy: -220.722 where: short stacking energy: -91.384 Base-Backbone interact. energy: -1.450 local terms energy: -92.951519 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -280.836783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.836783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.019970 (E_RNA) where: Base-Base interactions energy: -204.563 where: short stacking energy: -73.203 Base-Backbone interact. energy: -0.144 local terms energy: -76.313201 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -18.320 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: 7 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -305.741986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.741986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.951482 (E_RNA) where: Base-Base interactions energy: -218.241 where: short stacking energy: -90.038 Base-Backbone interact. energy: -0.651 local terms energy: -87.058984 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -291.243748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.243748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.426107 (E_RNA) where: Base-Base interactions energy: -216.003 where: short stacking energy: -78.504 Base-Backbone interact. energy: -0.520 local terms energy: -74.902805 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -4.035 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -298.016637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.016637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.136996 (E_RNA) where: Base-Base interactions energy: -219.464 where: short stacking energy: -89.216 Base-Backbone interact. energy: -0.253 local terms energy: -78.419887 where: bonds (distance) C4'-P energy: -10.383 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -22.478 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: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -240.341970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.341970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.512222 (E_RNA) where: Base-Base interactions energy: -176.488 where: short stacking energy: -61.153 Base-Backbone interact. energy: -1.005 local terms energy: -63.019057 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -344.748608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.748608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.765346 (E_RNA) where: Base-Base interactions energy: -252.906 where: short stacking energy: -94.371 Base-Backbone interact. energy: 0.302 local terms energy: -92.161150 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -20.908 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: 3 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -340.848987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.848987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.967126 (E_RNA) where: Base-Base interactions energy: -240.627 where: short stacking energy: -93.718 Base-Backbone interact. energy: -0.501 local terms energy: -99.839406 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -310.444143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.444143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.615321 (E_RNA) where: Base-Base interactions energy: -214.233 where: short stacking energy: -82.000 Base-Backbone interact. energy: -0.946 local terms energy: -95.436240 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -23.813 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: 7 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -323.185720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.185720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.428924 (E_RNA) where: Base-Base interactions energy: -226.765 where: short stacking energy: -90.067 Base-Backbone interact. energy: -2.055 local terms energy: -94.609307 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -24.014 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: 1 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -281.371507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.371507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.525609 (E_RNA) where: Base-Base interactions energy: -202.898 where: short stacking energy: -74.050 Base-Backbone interact. energy: -0.247 local terms energy: -78.381045 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -15.288 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: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -276.883254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.883254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.043207 (E_RNA) where: Base-Base interactions energy: -204.738 where: short stacking energy: -71.843 Base-Backbone interact. energy: -1.227 local terms energy: -71.078112 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -296.431589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.431589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.862928 (E_RNA) where: Base-Base interactions energy: -208.710 where: short stacking energy: -76.841 Base-Backbone interact. energy: 0.550 local terms energy: -88.702806 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -19.650 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: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -260.274476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.274476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.434105 (E_RNA) where: Base-Base interactions energy: -192.008 where: short stacking energy: -79.428 Base-Backbone interact. energy: -0.136 local terms energy: -68.289970 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -9.398 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -341.050347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.050347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.381345 (E_RNA) where: Base-Base interactions energy: -246.145 where: short stacking energy: -95.829 Base-Backbone interact. energy: 0.427 local terms energy: -95.663024 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -333.724691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.724691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.987319 (E_RNA) where: Base-Base interactions energy: -242.499 where: short stacking energy: -94.397 Base-Backbone interact. energy: -1.284 local terms energy: -90.204327 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -311.935423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.935423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.159739 (E_RNA) where: Base-Base interactions energy: -217.161 where: short stacking energy: -86.294 Base-Backbone interact. energy: -0.968 local terms energy: -94.030368 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -303.464195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.464195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.565272 (E_RNA) where: Base-Base interactions energy: -213.617 where: short stacking energy: -78.753 Base-Backbone interact. energy: -0.618 local terms energy: -89.330008 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -21.364 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: 494 Temperature: 1.157143 Total energy: -303.663778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.663778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.954062 (E_RNA) where: Base-Base interactions energy: -216.588 where: short stacking energy: -81.334 Base-Backbone interact. energy: -1.615 local terms energy: -85.750818 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -23.887 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: 1 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -282.457308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.457308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.697812 (E_RNA) where: Base-Base interactions energy: -201.409 where: short stacking energy: -87.817 Base-Backbone interact. energy: 0.938 local terms energy: -82.227165 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -290.698068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.698068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.747810 (E_RNA) where: Base-Base interactions energy: -212.283 where: short stacking energy: -80.252 Base-Backbone interact. energy: -1.268 local terms energy: -77.196890 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -257.420756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.420756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.888220 (E_RNA) where: Base-Base interactions energy: -181.054 where: short stacking energy: -67.732 Base-Backbone interact. energy: -1.163 local terms energy: -75.670859 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -16.476 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: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -343.895325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.895325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.023976 (E_RNA) where: Base-Base interactions energy: -246.169 where: short stacking energy: -97.397 Base-Backbone interact. energy: -0.063 local terms energy: -97.792065 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -24.183 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: 3 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -322.269454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.269454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.468535 (E_RNA) where: Base-Base interactions energy: -229.305 where: short stacking energy: -91.866 Base-Backbone interact. energy: -1.383 local terms energy: -91.780479 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -21.373 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: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -305.430199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.430199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.472001 (E_RNA) where: Base-Base interactions energy: -211.498 where: short stacking energy: -86.350 Base-Backbone interact. energy: -1.129 local terms energy: -92.844549 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -19.920 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: 6 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -310.266335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.266335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.645175 (E_RNA) where: Base-Base interactions energy: -227.175 where: short stacking energy: -90.598 Base-Backbone interact. energy: -0.556 local terms energy: -82.913780 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -23.957 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: 7 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -302.010110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.010110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.206531 (E_RNA) where: Base-Base interactions energy: -215.237 where: short stacking energy: -91.124 Base-Backbone interact. energy: -0.686 local terms energy: -86.283552 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -298.091433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.091433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.105557 (E_RNA) where: Base-Base interactions energy: -218.375 where: short stacking energy: -92.406 Base-Backbone interact. energy: -0.333 local terms energy: -79.397072 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -272.543261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.543261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.790196 (E_RNA) where: Base-Base interactions energy: -188.645 where: short stacking energy: -75.208 Base-Backbone interact. energy: -0.542 local terms energy: -83.602706 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -16.562 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: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -276.812830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.812830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.915264 (E_RNA) where: Base-Base interactions energy: -204.043 where: short stacking energy: -77.244 Base-Backbone interact. energy: -0.719 local terms energy: -72.152949 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -19.254 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: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -348.032543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.032543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.040444 (E_RNA) where: Base-Base interactions energy: -250.365 where: short stacking energy: -99.041 Base-Backbone interact. energy: 0.438 local terms energy: -98.113128 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -26.562 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: 3 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -336.300359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.300359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.328383 (E_RNA) where: Base-Base interactions energy: -238.223 where: short stacking energy: -97.097 Base-Backbone interact. energy: -0.530 local terms energy: -97.575586 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -22.993 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: 496 Temperature: 1.028571 Total energy: -326.089222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.089222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.281848 (E_RNA) where: Base-Base interactions energy: -224.016 where: short stacking energy: -95.174 Base-Backbone interact. energy: -1.326 local terms energy: -100.939520 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -26.217 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: 496 Temperature: 1.092857 Total energy: -313.886855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.886855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.990148 (E_RNA) where: Base-Base interactions energy: -217.598 where: short stacking energy: -90.346 Base-Backbone interact. energy: -1.212 local terms energy: -95.179267 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -21.247 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: 496 Temperature: 1.157143 Total energy: -285.822154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.822154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.990908 (E_RNA) where: Base-Base interactions energy: -202.713 where: short stacking energy: -83.859 Base-Backbone interact. energy: -0.583 local terms energy: -82.695434 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -286.665356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.665356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.793680 (E_RNA) where: Base-Base interactions energy: -205.496 where: short stacking energy: -79.004 Base-Backbone interact. energy: -0.485 local terms energy: -80.812229 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -20.525 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: 5 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -270.510921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.510921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.827254 (E_RNA) where: Base-Base interactions energy: -194.371 where: short stacking energy: -78.817 Base-Backbone interact. energy: -0.755 local terms energy: -75.702060 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -17.017 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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -277.515510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.515510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.861106 (E_RNA) where: Base-Base interactions energy: -200.228 where: short stacking energy: -74.198 Base-Backbone interact. energy: -0.099 local terms energy: -77.533249 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -19.746 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: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -352.774027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.774027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.843409 (E_RNA) where: Base-Base interactions energy: -247.650 where: short stacking energy: -91.765 Base-Backbone interact. energy: 1.795 local terms energy: -106.988896 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -25.218 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: 6 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -321.486699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.486699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.551859 (E_RNA) where: Base-Base interactions energy: -223.388 where: short stacking energy: -92.112 Base-Backbone interact. energy: -0.570 local terms energy: -97.593026 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -333.437378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.437378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.437378 (E_RNA) where: Base-Base interactions energy: -239.720 where: short stacking energy: -101.863 Base-Backbone interact. energy: -1.388 local terms energy: -92.329498 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -291.125796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.125796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.206023 (E_RNA) where: Base-Base interactions energy: -216.803 where: short stacking energy: -88.264 Base-Backbone interact. energy: -1.031 local terms energy: -73.372677 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -295.965062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.965062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.384333 (E_RNA) where: Base-Base interactions energy: -205.194 where: short stacking energy: -79.125 Base-Backbone interact. energy: -0.431 local terms energy: -90.759154 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -20.552 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: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -284.134779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.134779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.167040 (E_RNA) where: Base-Base interactions energy: -207.432 where: short stacking energy: -82.093 Base-Backbone interact. energy: -0.456 local terms energy: -76.279173 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -18.319 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: 7 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -285.481493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.481493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.827142 (E_RNA) where: Base-Base interactions energy: -198.745 where: short stacking energy: -78.315 Base-Backbone interact. energy: -0.893 local terms energy: -86.189199 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -279.463071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.463071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.645561 (E_RNA) where: Base-Base interactions energy: -195.356 where: short stacking energy: -75.110 Base-Backbone interact. energy: -0.059 local terms energy: -84.230864 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -344.420994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.420994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.445838 (E_RNA) where: Base-Base interactions energy: -243.667 where: short stacking energy: -90.357 Base-Backbone interact. energy: 0.536 local terms energy: -101.314452 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -317.639205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.639205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.894615 (E_RNA) where: Base-Base interactions energy: -231.425 where: short stacking energy: -89.924 Base-Backbone interact. energy: 0.524 local terms energy: -86.993349 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -21.149 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: 3 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -322.179288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.179288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.254221 (E_RNA) where: Base-Base interactions energy: -230.425 where: short stacking energy: -96.069 Base-Backbone interact. energy: -0.761 local terms energy: -91.068213 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -305.449606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.449606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.512391 (E_RNA) where: Base-Base interactions energy: -214.840 where: short stacking energy: -84.776 Base-Backbone interact. energy: -1.223 local terms energy: -89.449137 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -20.051 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: 498 Temperature: 1.157143 Total energy: -297.275239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.275239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.380889 (E_RNA) where: Base-Base interactions energy: -212.534 where: short stacking energy: -78.471 Base-Backbone interact. energy: -0.012 local terms energy: -84.835377 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -16.737 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: 5 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -282.577298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.577298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.708395 (E_RNA) where: Base-Base interactions energy: -204.145 where: short stacking energy: -74.566 Base-Backbone interact. energy: -0.560 local terms energy: -78.002826 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -15.685 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: 2 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -268.473721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.473721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.533530 (E_RNA) where: Base-Base interactions energy: -186.949 where: short stacking energy: -70.769 Base-Backbone interact. energy: -0.737 local terms energy: -80.847202 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -15.686 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: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -283.602277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.602277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.228951 (E_RNA) where: Base-Base interactions energy: -204.861 where: short stacking energy: -84.070 Base-Backbone interact. energy: -0.383 local terms energy: -78.984327 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -23.072 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: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -348.593474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.593474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.602388 (E_RNA) where: Base-Base interactions energy: -249.035 where: short stacking energy: -96.539 Base-Backbone interact. energy: 1.784 local terms energy: -101.351864 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -338.553712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.553712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.583367 (E_RNA) where: Base-Base interactions energy: -241.654 where: short stacking energy: -97.195 Base-Backbone interact. energy: -0.724 local terms energy: -96.204797 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -312.620466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.620466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.647434 (E_RNA) where: Base-Base interactions energy: -222.021 where: short stacking energy: -83.449 Base-Backbone interact. energy: 0.049 local terms energy: -90.675183 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -23.050 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: 499 Temperature: 1.092857 Total energy: -299.347244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.347244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.408499 (E_RNA) where: Base-Base interactions energy: -208.589 where: short stacking energy: -79.551 Base-Backbone interact. energy: -0.696 local terms energy: -90.122980 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -294.065137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.065137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.065137 (E_RNA) where: Base-Base interactions energy: -212.734 where: short stacking energy: -79.577 Base-Backbone interact. energy: -1.438 local terms energy: -79.893295 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -292.050752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.050752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.116646 (E_RNA) where: Base-Base interactions energy: -214.370 where: short stacking energy: -80.040 Base-Backbone interact. energy: -0.462 local terms energy: -77.284975 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -276.177669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.177669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.257418 (E_RNA) where: Base-Base interactions energy: -207.338 where: short stacking energy: -78.145 Base-Backbone interact. energy: -0.476 local terms energy: -68.443365 where: bonds (distance) C4'-P energy: -7.913 bonds (distance) P-C4' energy: -11.551 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -18.272 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: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -282.485679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.485679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.596309 (E_RNA) where: Base-Base interactions energy: -197.575 where: short stacking energy: -80.728 Base-Backbone interact. energy: -0.576 local terms energy: -84.444980 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -21.803 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: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -349.537059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.537059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.609763 (E_RNA) where: Base-Base interactions energy: -255.022 where: short stacking energy: -100.527 Base-Backbone interact. energy: 1.458 local terms energy: -96.046549 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -23.076 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: 500 Temperature: 0.964286 Total energy: -317.997233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.997233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.067947 (E_RNA) where: Base-Base interactions energy: -225.448 where: short stacking energy: -88.075 Base-Backbone interact. energy: -0.622 local terms energy: -91.997882 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -23.437 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: 6 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -304.888218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.888218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.001613 (E_RNA) where: Base-Base interactions energy: -216.468 where: short stacking energy: -83.638 Base-Backbone interact. energy: -0.388 local terms energy: -88.145698 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -20.457 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: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -283.760930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.760930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.013127 (E_RNA) where: Base-Base interactions energy: -204.769 where: short stacking energy: -85.319 Base-Backbone interact. energy: -0.584 local terms energy: -78.659475 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -17.404 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: 2 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -290.799668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.799668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.173576 (E_RNA) where: Base-Base interactions energy: -212.141 where: short stacking energy: -82.994 Base-Backbone interact. energy: -0.214 local terms energy: -78.818234 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -22.429 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: 8 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -291.759839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.759839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.026382 (E_RNA) where: Base-Base interactions energy: -202.839 where: short stacking energy: -75.226 Base-Backbone interact. energy: -0.826 local terms energy: -88.361188 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -290.513619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.513619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.822766 (E_RNA) where: Base-Base interactions energy: -214.170 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.120 local terms energy: -76.532310 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -263.937770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.937770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.315251 (E_RNA) where: Base-Base interactions energy: -196.235 where: short stacking energy: -74.140 Base-Backbone interact. energy: -0.744 local terms energy: -67.336788 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -6.558 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -17.447 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: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -339.114082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.114082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.128312 (E_RNA) where: Base-Base interactions energy: -244.296 where: short stacking energy: -98.070 Base-Backbone interact. energy: 0.474 local terms energy: -95.306503 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -24.446 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: 6 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -311.967715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.967715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.068284 (E_RNA) where: Base-Base interactions energy: -219.666 where: short stacking energy: -86.231 Base-Backbone interact. energy: -0.607 local terms energy: -91.795361 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -20.438 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: 3 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -332.964466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.964466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.524451 (E_RNA) where: Base-Base interactions energy: -239.514 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.239 local terms energy: -93.771106 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -23.906 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: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -296.072031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.072031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.129504 (E_RNA) where: Base-Base interactions energy: -214.775 where: short stacking energy: -77.597 Base-Backbone interact. energy: -0.161 local terms energy: -81.193666 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -19.916 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: 1 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -282.741868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.741868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.903801 (E_RNA) where: Base-Base interactions energy: -200.539 where: short stacking energy: -73.842 Base-Backbone interact. energy: -0.349 local terms energy: -82.014931 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -276.836408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.836408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.148191 (E_RNA) where: Base-Base interactions energy: -195.819 where: short stacking energy: -67.407 Base-Backbone interact. energy: -1.892 local terms energy: -79.436859 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -9.069 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: 7 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -295.369525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.369525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.568033 (E_RNA) where: Base-Base interactions energy: -224.661 where: short stacking energy: -84.420 Base-Backbone interact. energy: -0.334 local terms energy: -70.572779 where: bonds (distance) C4'-P energy: -8.580 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -290.970356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.970356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.170444 (E_RNA) where: Base-Base interactions energy: -209.842 where: short stacking energy: -79.475 Base-Backbone interact. energy: 0.506 local terms energy: -81.833711 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -17.183 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1494216 moves confirmed later: 1661696 all moves confirmed: 3155912 percent of confirmed moves: 3.944890 current total energy: -329.171480 recalc. total energy: -329.171480 replica 6 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 1581385 moves confirmed later: 1760357 all moves confirmed: 3341742 percent of confirmed moves: 4.177177 current total energy: -290.963675 recalc. total energy: -290.963675 replica 3 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 1726206 moves confirmed later: 1946639 all moves confirmed: 3672845 percent of confirmed moves: 4.591056 current total energy: -327.826838 recalc. total energy: -327.826838 replica 2 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 1643052 moves confirmed later: 1840581 all moves confirmed: 3483633 percent of confirmed moves: 4.354541 current total energy: -263.267774 recalc. total energy: -263.267774 replica 1 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 1515134 moves confirmed later: 1691141 all moves confirmed: 3206275 percent of confirmed moves: 4.007844 current total energy: -254.717393 recalc. total energy: -254.717393 replica 8 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 1358415 moves confirmed later: 1486805 all moves confirmed: 2845220 percent of confirmed moves: 3.556525 current total energy: -238.433458 recalc. total energy: -238.433458 replica 5 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 1379401 moves confirmed later: 1513066 all moves confirmed: 2892467 percent of confirmed moves: 3.615584 current total energy: -255.650707 recalc. total energy: -255.650707 replica 7 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 1614124 moves confirmed later: 1810170 all moves confirmed: 3424294 percent of confirmed moves: 4.280367 current total energy: -283.249511 recalc. total energy: -283.249511 out arg RESULTS//1/Viral_RNA_Psedoknot-ef23c7cc_01 Time of doing 800000 iterations: 637.916 seconds